BDBM50087599 (S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methoxy-5-nitro-benzoylamino)-phenyl]-propionic acid::CHEMBL351388

SMILES: COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O

InChI Key: InChIKey=MAUMVJHUMXPCFT-UXMRNZNESA-N

Data: 2 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 = 50087599   

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))	BDBM50087599 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/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	28	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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50087599 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/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	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human VCAM and Ramos cell VLA-4 interaction				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair