Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50095242'   

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))	BDBM50095242 ((S)-3-[4-(3-Benzyl-2,5-dioxo-pyrrolidin-1-yl)-phen...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(Cc2ccccc2)c1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C32H31N3O6/c36-28-16-15-27(34(28)20-23-9-5-2-6-10-23)30(38)33-26(32(40)41)18-22-11-13-25(14-12-22)35-29(37)19-24(31(35)39)17-21-7-3-1-4-8-21/h1-14,19,26-27,37,39H,15-18,20H2,(H,33,38)(H,40,41)/t26-,27-/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	0.940	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 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))	BDBM50095242 ((S)-3-[4-(3-Benzyl-2,5-dioxo-pyrrolidin-1-yl)-phen...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(Cc2ccccc2)c1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C32H31N3O6/c36-28-16-15-27(34(28)20-23-9-5-2-6-10-23)30(38)33-26(32(40)41)18-22-11-13-25(14-12-22)35-29(37)19-24(31(35)39)17-21-7-3-1-4-8-21/h1-14,19,26-27,37,39H,15-18,20H2,(H,33,38)(H,40,41)/t26-,27-/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	123	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