Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423865'   

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))	BDBM50423865 (CHEMBL1940759) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1ccnc2ccccc12 |r,wU:3.2,13.14,11.11,wD:6.9,(39.9,-30.89,;38.56,-30.13,;38.54,-28.59,;37.23,-30.92,;37.25,-32.46,;35.93,-33.24,;34.58,-32.49,;34.56,-30.95,;35.89,-30.17,;33.44,-33.52,;31.98,-33.04,;31.65,-31.54,;32.68,-30.39,;31.91,-29.06,;32.53,-27.65,;30.4,-29.38,;30.25,-30.91,;28.92,-31.69,;28.92,-33.23,;27.58,-30.92,;26.25,-31.7,;26.26,-33.25,;24.92,-34.02,;23.59,-33.25,;22.11,-33.72,;21.21,-32.47,;22.12,-31.22,;23.59,-31.7,;24.92,-30.93,;19.67,-32.47,;18.9,-33.8,;17.37,-33.8,;16.59,-32.46,;17.37,-31.13,;16.6,-29.81,;17.36,-28.48,;18.9,-28.48,;19.67,-29.81,;18.9,-31.13,)| Show InChI InChI=1S/C30H30FN3O5/c31-20-15-21(17-38-22-8-6-19(7-9-22)30(36)37)34(16-20)28(35)14-18-5-10-26-27(13-18)39-29(33-26)24-11-12-32-25-4-2-1-3-23(24)25/h1-5,10-13,19-22H,6-9,14-17H2,(H,36,37)/t19-,20-,21-,22-/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	900	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis				Bioorg Med Chem 20: 1201-12 (2012) Article DOI: 10.1016/j.bmc.2011.12.045 BindingDB Entry DOI: 10.7270/Q2XG9SFK
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