BDBM68274 Butyl-CoA disulfide 2

SMILES: CCCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=JMZWREQDAUZHOL-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 68274   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-ketoacyl-ACP synthase III (FabH) (Mycobacterium tuberculosis)	BDBM68274 (Butyl-CoA disulfide 2) Show SMILES CCCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C24H42N7O16P3S2/c1-4-5-9-51-52-10-8-26-15(32)6-7-27-22(35)19(34)24(2,3)46-50(41,42)47-49(39,40)43-11-14-18(45-48(36,37)38)17(33)23(44-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.0	37
Portland State University					Assay Description Escherichia coli FabH assays were carried out using standard coupled trichloroacetic acid precipitation assay to determine the rate formation of radi...				Chem Biol 14: 513-24 (2007) Article DOI: 10.1016/j.chembiol.2007.03.013 BindingDB Entry DOI: 10.7270/Q2WW7G3F
					More data for this Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH) (Escherichia coli)	BDBM68274 (Butyl-CoA disulfide 2) Show SMILES CCCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C24H42N7O16P3S2/c1-4-5-9-51-52-10-8-26-15(32)6-7-27-22(35)19(34)24(2,3)46-50(41,42)47-49(39,40)43-11-14-18(45-48(36,37)38)17(33)23(44-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.0	37
Portland State University					Assay Description Escherichia coli FabH assays were carried out using standard coupled trichloroacetic acid precipitation assay to determine the rate formation of radi...				Chem Biol 14: 513-24 (2007) Article DOI: 10.1016/j.chembiol.2007.03.013 BindingDB Entry DOI: 10.7270/Q2WW7G3F
					More data for this Ligand-Target Pair