Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1 [T112H]' and Ligand = 'BDBM16873'   

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 [T112H] (Homo sapiens (Human))	BDBM16873 ((3S)-3-{[(2S,3S)-1-(3-carbamoylpiperidin-1-yl)-3-m...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC(C1)C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
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