SInCRe - Rv0533c

Tuberculist information

Gene name	fabH
Protein function	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)
Functional category(tuberculist)	lipid metabolism
Gene location(kb)	624.473
Molecular mass(da)	34872.5
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 335

	  		  	1    MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDSSDEWIYTRTGIKTRRFAADDES   60
			  	61   AASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSA  120
			  	121  GCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETP  180
			  	181  FQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRR  240
			  	241  AMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMA  300
			  	301  ELLTTGAAKPGDLALLIGYGAGLSYAAQVVRMPKG

Known structures in the PDB

	PDB ID	1HZP
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.1

	PDB ID	1M1M
	Total residue count	710
	Number of chains	2
	Method	X-RAY
	Resolution	2.7

	PDB ID	1U6E
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	1.85

	PDB ID	1U6S
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.3

	PDB ID	2AHB
	Total residue count	712
	Number of chains	2
	Method	X-RAY
	Resolution	2

	PDB ID	2AJ9
	Total residue count	712
	Number of chains	2
	Method	X-RAY
	Resolution	2.5

	PDB ID	2QNX
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.7

	PDB ID	2QNY
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.15

	PDB ID	2QNZ
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.3

	PDB ID	2QO0
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	1.85

	PDB ID	2QO1
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.6

	PDB ID	2QX1
	Total residue count	670
	Number of chains	2
	Method	X-RAY
	Resolution	2.6

Number of amino acids : 335

Domains assigned based on sequence.

Mtb Structural proteome models

CHOPIN models

Profile-based domain assignment

Structural/Functional domain family	Pfam acc.no./SCOP ID	Domain Region
Chal_sti_synt_N	PF00195	13-180
ACP_syn_III	PF08545	116-193
ACP_syn_III_C	PF08541	242-332

Mtb Structural Proteome models

Model Number	1
Model name	Rv0533c_1u6e_A
Template	1U6E APDB CREDO
Template coverage	0_317
Template Identity(%)	100.0
Model coverage(%)	94.6
Normalized DOPE score	-1.167

Model Number	2
Model name	Rv0533c
Template	1U6E APDB CREDO
Template coverage	-10_317
Template Identity(%)	99.7
Model coverage(%)	99.4
Normalized DOPE score	-0.943

Structure Models from Chopin

Model Number	1
Profile	3.40.47.10 Click for model details
zscore	18.41
Residue begin	10
Residue end	182

Model Number	2
Profile	c.95.1.2 Click for model details
zscore	8.65
Residue begin	242
Residue end	332

Binding pockets

STRING

Cytoscape Web will replace the contents of this div with protein-protein interaction network.

Protein interacting with Rv0533c	Gene name	Confidence Score
Rv2243	fabD	0.999
Rv2244	acpM	0.999
Rv2245	kasA	0.998
Rv2245	kasA	0.998
Rv1484	inhA	0.997
Rv2246	kasB	0.997
Rv2246	kasB	0.997
Rv1483	fabG1	0.992
Rv0904c	accD3	0.964
Rv2523c	acpS	0.948
Rv2501c	accA1	0.932
Rv2501c	accA1	0.932
Rv2501c	accA1	0.932
Rv2501c	accA1	0.932
Rv3285	accA3	0.93
Rv3285	accA3	0.93
Rv3285	accA3	0.93
Rv3285	accA3	0.93
Rv0242c	fabG4	0.921

Potential ligand/drug binding sites

No binding sites identified

Similarity to known drug target from sensitive sequence analysis

No drug targets

List of small molecules tested from TIBLE

View results in TIBLE page

Name	Affinity	Assay description	DOI
CHEMBL123184	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL123184	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL123876	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL193803	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL196358	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL196418	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL196418	IC50 > 100 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL196776	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL196776	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL197346	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL198344	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL198344	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199428	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199428	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199436	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199436	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199463	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199463	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199516	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199516	IC50 = 75 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199542	IC50 = 50 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199771	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199776	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199776	IC50 > 100 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199810	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199810	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199900	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199900	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199963	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199976	IC50 = 65 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199976	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199977	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL199977	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200101	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200101	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200240	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200240	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200281	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200281	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200363	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200363	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200397	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200463	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200655	IC50 = 80 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200751	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200803	IC50 = 80 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200852	IC50 > 100 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200852	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL200932	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201227	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201227	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201261	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201261	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201423	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201423	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201541	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201541	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201711	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201711	IC50 > 100 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201752	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL201752	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL202817	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL202817	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL202928	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL202928	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL203154	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL203154	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL203309	IC50 = 25 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL232274	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL232276	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL232277	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL232479	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL232480	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL233867	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL234545	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL234753	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL234754	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL249210	IC50 = 150 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL249417	IC50 = 135 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL249805	IC50 = 54 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250429	IC50 = 7 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250431	IC50 = 3 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250630	IC50 = 15 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250818	IC50 = 105 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250819	IC50 = 68 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250823	IC50 = 200 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL250824	IC50 = 86 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL251035	IC50 = 130 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL333467	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL333467	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL333571	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL333571	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL370354	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL370787	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL371660	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL371660	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL372341	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL372341	IC50 = 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL372603	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL372760	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL373005	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL373005	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL379235	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL379235	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL380904	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL380904	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381239	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381463	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381463	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381559	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381559	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381684	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381684	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381712	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL381712	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL382200	IC50 = 50 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL382425	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL382958	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL382958	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383364	Not Active	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383537	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383537	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383600	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383600	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383601	Inhibition < 30 %	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL383601	IC50 > 100 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL391599	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL393088	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL394409	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL396081	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL397404	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL397859	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL397860	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL398054	Not Active	Inhibition of Mycobacterium tuberculosis FabH at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/17189694
CHEMBL399043	IC50 = 4 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL399043	IC50 = 87 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL399043	IC50 = 75 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL399477	IC50 = 4 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL400279	IC50 = 156 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL400501	IC50 = 283 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL401380	IC50 = 207 uM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/17766110
CHEMBL432983	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL432983	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL436318	IC50 > 1000 uM	Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL436318	IC50 > 1000 uM	Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv	http://www.ncbi.nlm.nih.gov/pubmed/16392800
CHEMBL445555	IC50 = 3.09 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL451059	IC50 = 8.47 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL454282	IC50 = 1.99 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL455414	IC50 = 3.53 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL460104	IC50 = 3.61 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL462205	IC50 = 2.84 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL462374	IC50 = 1.49 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL462375	IC50 = 34.4 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL462376	IC50 = 31.4 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL462553	IC50 = 138.1 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL491752	IC50 = 3.53 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL501551	IC50 = 112 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL503857	Active	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18524602
CHEMBL509952	IC50 = 0.61 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CHEMBL512926	IC50 = 3.76 nM	Inhibition of Mycobacterium tuberculosis FabH	http://www.ncbi.nlm.nih.gov/pubmed/18996691
CDD-343152	None	None	None
CDD-343260	None	None	None
CDD-343320	None	None	None
CDD-343403	None	None	None
CDD-343476	None	None	None
CDD-343522	None	None	None
CDD-343562	None	None	None
CDD-343592	None	None	None
CDD-343630	None	None	None
CDD-343666	None	None	None
CDD-343992	None	None	None
CDD-344332	None	None	None
CDD-344506	None	None	None
CDD-344699	None	None	None
CDD-344829	None	None	None
CDD-344830	None	None	None
CDD-344897	None	None	None
CDD-344898	None	None	None
CDD-344992	None	None	None
CDD-344993	None	None	None

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Cellular retinoic acid-binding protein 2 1CBS	PharmMapper	7 hydroph + 2 HB + 1 pos/neg + 0 arom	Link
GTPase HRas 1P2S	PharmMapper	0 hydroph + 14 HB + 1 pos/neg + 0 arom	Link
GTPase HRas 5P21	PharmMapper	0 hydroph + 13 HB + 2 pos/neg + 0 arom	Link
Macrophage metalloelastase 1ROS	PharmMapper	4 hydroph + 4 HB + 1 pos/neg + 1 arom	Link
Stromelysin-1 1CIZ	PharmMapper	5 hydroph + 3 HB + 1 pos/neg + 0 arom	Link
Fatty acid synthase	PASS	Pa = 0.7 & SM = CHEMBL250431	Link

Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.

Data not available

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
coenzyme APubChem	0.998	767.534
Co-APubChem	0.996	767.534
acetyl-CoAPubChem	0.994	809.571
malonyl-CoAPubChem	0.99	853.58
lauroyl-CoAPubChem	0.989	949.837
UDTPubChem	0.979	218.356
D1TPubChem	0.979	174.347
decyl formatePubChem	0.979	186.291
VzzPubChem	0.979	262.366
11-mercaptoundecanoic acidPubChem	0.979	218.356
lauric acidPubChem	0.979	200.318
glycerolPubChem	0.973	92.0938
lauroyl-coenzyme APubChem	0.955	949.837
thiolactomycinPubChem	0.934	210.293
malonatePubChem	0.923	104.061
deuteriumPubChem	0.918	2.01588
reduced nicotinamide adenine dinucleotidePubChem	0.9	665.441
NADP(H)PubChem	0.9	745.421
acetyl coenzyme-APubChem	0.9	809.571
2-mercaptoethanolPubChem	0.9	78.1334
malonylcoenzyme APubChem	0.9	853.58
NAD+PubChem	0.9	663.425
chloridePubChem	0.9	35.453
protiumPubChem	0.9	2.01576
NADPPubChem	0.9	744.413
H(+)PubChem	0.9	2.01588
dihydronicotinamide formycin dinucleotidePubChem	0.9	665.441
carbon dioxidePubChem	0.9	44.0095
DB03264PubChem	0.8	949.837
(2R)-3-(acetylthio)-2-aminopropanoic acidPubChem	0.796	163.195
DB02039PubChem	0.796	163.195
isobutyryl-CoAPubChem	0.794	837.624
indole derivativePubChem	0.789	372.46
ceruleninPubChem	0.788	223.268
cysteine sulfenic acidPubChem	0.781	137.158
hydron sulfatePubChem	0.779	196.157
sulfatePubChem	0.779	96.0626
butyryl-CoAPubChem	0.766	837.624
phomallenic acid CPubChem	0.7	272.382