Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50095241'   

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))	BDBM50095241 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C31H29N3O7/c35-23-12-8-21(9-13-23)24-17-28(37)34(30(24)39)22-10-6-19(7-11-22)16-25(31(40)41)32-29(38)26-14-15-27(36)33(26)18-20-4-2-1-3-5-20/h1-13,17,25-26,35,37,39H,14-16,18H2,(H,32,38)(H,40,41)/t25-,26-/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	2.60	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))	BDBM50095241 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C31H29N3O7/c35-23-12-8-21(9-13-23)24-17-28(37)34(30(24)39)22-10-6-19(7-11-22)16-25(31(40)41)32-29(38)26-14-15-27(36)33(26)18-20-4-2-1-3-5-20/h1-13,17,25-26,35,37,39H,14-16,18H2,(H,32,38)(H,40,41)/t25-,26-/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	420	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