Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1 [T112H]' and Ligand = 'BDBM16918'   

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))	BDBM16918 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C42H53N7O9/c1-4-6-15-31(39(54)46-32(25-36(51)52)40(55)48-37(26(3)5-2)41(56)49-23-12-17-33(49)38(43)53)45-35(50)24-27-19-21-28(22-20-27)44-42(57)47-30-16-10-11-18-34(30)58-29-13-8-7-9-14-29/h7-11,13-14,16,18-22,26,31-33,37H,4-6,12,15,17,23-25H2,1-3H3,(H2,43,53)(H,45,50)(H,46,54)(H,48,55)(H,51,52)(H2,44,47,57)/t26?,31-,32-,33-,37-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
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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