Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50338177'   

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))	BDBM50338177 ((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-mesity...) Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(C)cc(C)cc2C)C(O)=O)cc1 |r,wU:11.11,(22.27,-21.39,;20.94,-20.63,;20.93,-19.09,;19.61,-21.4,;19.61,-22.94,;18.27,-20.63,;16.94,-21.41,;16.94,-22.95,;15.61,-23.72,;14.28,-22.95,;12.95,-23.72,;12.95,-25.26,;11.62,-26.03,;10.28,-25.27,;10.28,-23.72,;8.94,-22.95,;7.61,-23.72,;7.61,-25.27,;8.94,-26.04,;8.94,-27.58,;7.61,-28.35,;6.28,-27.58,;7.61,-29.89,;8.95,-30.66,;8.95,-32.2,;10.29,-29.88,;10.28,-28.34,;11.61,-27.57,;14.28,-26.03,;15.62,-25.26,;14.29,-27.57,;14.27,-21.41,;15.59,-20.64,)| Show InChI InChI=1S/C25H28N4O4/c1-15-10-16(2)22(17(3)11-15)20-13-26-14-27-23(20)28-21(24(30)31)12-18-6-8-19(9-7-18)33-25(32)29(4)5/h6-11,13-14,21H,12H2,1-5H3,(H,30,31)(H,26,27,28)/t21-/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
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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