Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50338182'   

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))	BDBM50338182 ((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-me...) Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2sccc2C)C(O)=O)cc1 |r| Show InChI InChI=1S/C21H22N4O4S/c1-13-8-9-30-18(13)16-11-22-12-23-19(16)24-17(20(26)27)10-14-4-6-15(7-5-14)29-21(28)25(2)3/h4-9,11-12,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/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	5	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
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