BDBM50087596 (S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-{4-[(2,6-dimethoxy-pyridine-3-carbonyl)-amino]-phenyl}-propionic acid::CHEMBL162913

SMILES: COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(OC)n1

InChI Key: InChIKey=YEIXEKIUHATHCQ-NQCNTLBGSA-N

Data: 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 1 hit for monomerid = 50087596   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50087596 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(OC)n1 Show InChI InChI=1S/C29H30N4O7/c1-39-24-14-12-21(28(32-24)40-2)26(35)30-20-10-8-18(9-11-20)16-22(29(37)38)31-27(36)23-13-15-25(34)33(23)17-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair