BDBM50176494 (3S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzamido)-2-(thiophen-2-yl)hexanamido)-4-oxobutanoic acid::CHEMBL202044

SMILES: Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1cccs1

InChI Key: InChIKey=IMKMHKCDLPDNHZ-HMTLIYDFSA-N

Data: 1 KI

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 1 hit for monomerid = 50176494   

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))	BDBM50176494 ((3S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzam...) Show SMILES Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1cccs1 Show InChI InChI=1S/C30H31N5O5S/c1-19-15-20(11-12-23(19)34-27-17-32-24-8-2-3-9-25(24)35-27)29(39)31-13-5-4-7-22(26-10-6-14-41-26)30(40)33-21(18-36)16-28(37)38/h2-3,6,8-12,14-15,17-18,21-22H,4-5,7,13,16H2,1H3,(H,31,39)(H,33,40)(H,34,35)(H,37,38)/t21-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase 1				Bioorg Med Chem Lett 16: 559-62 (2005) Article DOI: 10.1016/j.bmcl.2005.10.048 BindingDB Entry DOI: 10.7270/Q2251HRD
					More data for this Ligand-Target Pair