BDBM50139699 3-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-carboxy-butyrylamino)-propionylamino]-4-oxo-5-(2-phenyl-ethanesulfonylamino)-pentanoic acid::CHEMBL165535

SMILES: C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CCc1ccccc1

InChI Key: InChIKey=WGCNZGGRBVHIMY-ZKZAAWJASA-N

Data: 1 KI  1 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 = 50139699   

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
Caspase-1 (Homo sapiens (Human))	BDBM50139699 (3-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-carboxy-b...) Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CCc1ccccc1 Show InChI InChI=1S/C29H36N4O11S/c1-19(31-28(40)22(12-13-25(35)36)33-29(41)44-18-21-10-6-3-7-11-21)27(39)32-23(16-26(37)38)24(34)17-30-45(42,43)15-14-20-8-4-2-5-9-20/h2-11,19,22-23,30H,12-18H2,1H3,(H,31,40)(H,32,39)(H,33,41)(H,35,36)(H,37,38)/t19-,22-,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibitory activity against caspase-1				Bioorg Med Chem Lett 14: 809-12 (2004) BindingDB Entry DOI: 10.7270/Q2FB52CR
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50139699 (3-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-carboxy-b...) Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CCc1ccccc1 Show InChI InChI=1S/C29H36N4O11S/c1-19(31-28(40)22(12-13-25(35)36)33-29(41)44-18-21-10-6-3-7-11-21)27(39)32-23(16-26(37)38)24(34)17-30-45(42,43)15-14-20-8-4-2-5-9-20/h2-11,19,22-23,30H,12-18H2,1H3,(H,31,40)(H,32,39)(H,33,41)(H,35,36)(H,37,38)/t19-,22-,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibitory activity against caspase-1				Bioorg Med Chem Lett 14: 809-12 (2004) BindingDB Entry DOI: 10.7270/Q2FB52CR
					More data for this Ligand-Target Pair