BDBM10658 4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid::4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID::Compound 8::Nicotinic Acid Aldehyde 8

SMILES: OC(=O)C[C@H](NC(=O)c1cncc(c1)-c1ccc(cc1)C(O)=O)C=O

InChI Key: InChIKey=JNRAPROKLOUIRA-AWEZNQCLSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 10658   

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-3 (Homo sapiens (Human))	BDBM10658 (4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}p...) Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(c1)-c1ccc(cc1)C(O)=O)C=O |r| Show InChI InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.74E+3	n/a	n/a	n/a	n/a	7.0	37
Merck Research Laboratories					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				J Med Chem 47: 2466-74 (2004) Article DOI: 10.1021/jm0305523 BindingDB Entry DOI: 10.7270/Q24F1NZ4
					More data for this Ligand-Target Pair				3D Structure (crystal)