Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50060238'   

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))	BDBM50060238 ((5S,8R,13R,15aS)-8-{(S)-2-[(S)-2-Amino-3-(4-hydrox...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC1=O)C(O)=O Show InChI InChI=1S/C31H45N9O10S2/c32-18(13-16-5-7-17(41)8-6-16)25(44)36-19(3-1-11-35-31(33)34)26(45)38-21-14-51-52-15-22(30(49)50)39-28(47)23-4-2-12-40(23)29(48)20(37-27(21)46)9-10-24(42)43/h5-8,18-23,41H,1-4,9-15,32H2,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,42,43)(H,49,50)(H4,33,34,35)/t18-,19-,20-,21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.				J Med Chem 40: 3359-68 (1997) Article DOI: 10.1021/jm970175s BindingDB Entry DOI: 10.7270/Q298889J
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50060238 ((5S,8R,13R,15aS)-8-{(S)-2-[(S)-2-Amino-3-(4-hydrox...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC1=O)C(O)=O Show InChI InChI=1S/C31H45N9O10S2/c32-18(13-16-5-7-17(41)8-6-16)25(44)36-19(3-1-11-35-31(33)34)26(45)38-21-14-51-52-15-22(30(49)50)39-28(47)23-4-2-12-40(23)29(48)20(37-27(21)46)9-10-24(42)43/h5-8,18-23,41H,1-4,9-15,32H2,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,42,43)(H,49,50)(H4,33,34,35)/t18-,19-,20-,21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.				J Med Chem 40: 3359-68 (1997) Article DOI: 10.1021/jm970175s BindingDB Entry DOI: 10.7270/Q298889J
					More data for this Ligand-Target Pair