BDBM50176515 (S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)hexanamido)butanoic acid::CHEMBL377298

SMILES: OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O

InChI Key: InChIKey=ILTITSUJYFGSGN-IBGZPJMESA-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 = 50176515   

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))	BDBM50176515 ((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...) Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O |r| Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/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	190	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
Caspase-1 (Homo sapiens (Human))	BDBM50176515 ((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...) Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O |r| Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/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	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd. Curated by ChEMBL					Assay Description Inhibition of caspase 1				J Med Chem 51: 3661-80 (2008) Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H
					More data for this Ligand-Target Pair