Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50060207'   

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))	BDBM50060207 ((6S,9R,14R,16aS)-9-{[(2S,3S)-1-Acetyl-3-(4-hydroxy...) Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCCN2C1=O)C(O)=O)NC(=O)[C@@H]1[C@@H](CCN1C(C)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N5O8S2/c1-15-27(39)33-11-4-3-5-22(33)25(37)31-21(28(40)41)14-43-42-13-20(24(36)29-15)30-26(38)23-19(10-12-32(23)16(2)34)17-6-8-18(35)9-7-17/h6-9,15,19-23,35H,3-5,10-14H2,1-2H3,(H,29,36)(H,30,38)(H,31,37)(H,40,41)/t15-,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	100	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))	BDBM50060207 ((6S,9R,14R,16aS)-9-{[(2S,3S)-1-Acetyl-3-(4-hydroxy...) Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCCN2C1=O)C(O)=O)NC(=O)[C@@H]1[C@@H](CCN1C(C)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H37N5O8S2/c1-15-27(39)33-11-4-3-5-22(33)25(37)31-21(28(40)41)14-43-42-13-20(24(36)29-15)30-26(38)23-19(10-12-32(23)16(2)34)17-6-8-18(35)9-7-17/h6-9,15,19-23,35H,3-5,10-14H2,1-2H3,(H,29,36)(H,30,38)(H,31,37)(H,40,41)/t15-,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	500	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