Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423853'   

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))	BDBM50423853 (CHEMBL1940756) Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2cccnc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-11.03,-27.15,;-9.78,-26.24,;-8.31,-26.72,;-7.41,-25.48,;-5.87,-25.48,;-4.96,-26.74,;-3.49,-26.26,;-2.15,-27.03,;-.82,-26.26,;-.82,-24.71,;.51,-23.94,;1.84,-24.7,;1.85,-26.24,;3.18,-23.93,;3.33,-22.4,;4.83,-22.07,;5.45,-20.66,;5.61,-23.4,;4.58,-24.55,;4.9,-26.06,;6.37,-26.53,;7.51,-25.5,;8.86,-26.26,;10.17,-25.48,;10.16,-23.93,;8.81,-23.18,;7.48,-23.97,;11.48,-23.15,;12.82,-23.9,;11.46,-21.61,;-2.16,-23.95,;-3.49,-24.71,;-4.96,-24.23,;-8.31,-24.23,;-8,-22.73,;-9.14,-21.7,;-10.6,-22.18,;-10.91,-23.68,;-9.78,-24.7,)| Show InChI InChI=1S/C29H31FN4O5/c1-33-15-23(22-3-2-10-31-27(22)33)28-32-24-9-4-17(11-25(24)39-28)12-26(35)34-14-19(30)13-20(34)16-38-21-7-5-18(6-8-21)29(36)37/h2-4,9-11,15,18-21H,5-8,12-14,16H2,1H3,(H,36,37)/t18-,19-,20-,21-/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	200	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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