Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50095246'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095246 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)ccc1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,12-13,19-20,30-31H,10-11,14-15H2,(H,26,32)(H,33,34)/t19-,20-/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	3.20	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 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095246 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)ccc1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,12-13,19-20,30-31H,10-11,14-15H2,(H,26,32)(H,33,34)/t19-,20-/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	286	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 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair