Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50095247'   

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))	BDBM50095247 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/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	0.760	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))	BDBM50095247 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/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	41	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