BDBM68275 Methyl-CoA disulfide 1

SMILES: CSSCCNC(=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=KUBMZACOYLSMLR-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 = 68275   

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)	BDBM68275 (Methyl-CoA disulfide 1) Show SMILES CSSCCNC(=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/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-5-4-12(29)23-6-7-49-48-3)43-47(38,39)44-46(36,37)40-8-11-15(42-45(33,34)35)14(30)20(41-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)	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)	BDBM68275 (Methyl-CoA disulfide 1) Show SMILES CSSCCNC(=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/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-5-4-12(29)23-6-7-49-48-3)43-47(38,39)44-46(36,37)40-8-11-15(42-45(33,34)35)14(30)20(41-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.71E+4	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