BDBM50139690 3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-9-phenyl-nonanoic acid::CHEMBL167612

SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCCc1ccccc1

InChI Key: InChIKey=NEDPAGZVHKGXPA-MLAOWLDNSA-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 = 50139690   

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))	BDBM50139690 (3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCCc1ccccc1 Show InChI InChI=1S/C31H41N3O7/c1-21(2)28(34-31(40)41-20-24-16-10-5-11-17-24)30(39)32-22(3)29(38)33-25(19-27(36)37)26(35)18-12-6-9-15-23-13-7-4-8-14-23/h4-5,7-8,10-11,13-14,16-17,21-22,25,28H,6,9,12,15,18-20H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,36,37)/t22-,25?,28-/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	134	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 (Homo sapiens (Human))	BDBM50139690 (3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCCc1ccccc1 Show InChI InChI=1S/C31H41N3O7/c1-21(2)28(34-31(40)41-20-24-16-10-5-11-17-24)30(39)32-22(3)29(38)33-25(19-27(36)37)26(35)18-12-6-9-15-23-13-7-4-8-14-23/h4-5,7-8,10-11,13-14,16-17,21-22,25,28H,6,9,12,15,18-20H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,36,37)/t22-,25?,28-/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	976	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