Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423841'   

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))	BDBM50423841 (CHEMBL1934635) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCCCCCCCCCCCCN |r| Show InChI InChI=1S/C44H69N7O7/c1-29(2)26-35(48-37(52)27-33-20-22-34(23-21-33)47-44(58)51-40-31(5)18-17-19-32(40)6)41(55)49-36(28-38(53)54)42(56)50-39(30(3)4)43(57)46-25-16-14-12-10-8-7-9-11-13-15-24-45/h17-23,29-30,35-36,39H,7-16,24-28,45H2,1-6H3,(H,46,57)(H,48,52)(H,49,55)(H,50,56)(H,53,54)(H2,47,51,58)/t35-,36-,39-/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	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ catholique de Louvain (UCL) Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis				Bioorg Med Chem Lett 22: 586-90 (2011) Article DOI: 10.1016/j.bmcl.2011.10.078 BindingDB Entry DOI: 10.7270/Q22808WZ
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