BDBM50087616 2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-nitrophenyl)-(2S)-propanoic acid::CHEMBL162013

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

InChI Key: InChIKey=GHGUDSMCAKQDNU-ROUUACIJSA-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 = 50087616   

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))	BDBM50087616 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C21H21N3O6/c25-19-11-10-18(23(19)13-15-4-2-1-3-5-15)20(26)22-17(21(27)28)12-14-6-8-16(9-7-14)24(29)30/h1-9,17-18H,10-13H2,(H,22,26)(H,27,28)/t17-,18-/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 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