Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50095244'   

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))	BDBM50095244 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1Cc2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H27N3O5/c33-26-15-14-25(32(26)17-20-6-2-1-3-7-20)27(34)30-24(29(36)37)16-19-10-12-22(13-11-19)31-18-21-8-4-5-9-23(21)28(31)35/h1-13,24-25H,14-18H2,(H,30,34)(H,36,37)/t24-,25-/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	2.70	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))	BDBM50095244 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1Cc2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H27N3O5/c33-26-15-14-25(32(26)17-20-6-2-1-3-7-20)27(34)30-24(29(36)37)16-19-10-12-22(13-11-19)31-18-21-8-4-5-9-23(21)28(31)35/h1-13,24-25H,14-18H2,(H,30,34)(H,36,37)/t24-,25-/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	500	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