BDBM50087598 2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-[4-(4-nitrophenylcarboxamido)phenyl]-(2S)-propanoic acid::CHEMBL351845

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1

InChI Key: InChIKey=JTGFUTUCUXQYMA-ZEQRLZLVSA-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 = 50087598   

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))	BDBM50087598 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/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	2.20	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))	BDBM50087598 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/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	560	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 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair