Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1 [T112H]' and Ligand = 'BDBM16870'   

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))	BDBM16870 ((3S)-3-{[(2S,3S)-1-[(4R)-4-carbamoyl-1,3-thiazolid...) 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)N1CSC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28-,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	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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