Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-IIb/beta-3' and Ligand = 'BDBM50286938'   

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-IIb/beta-3 (Homo sapiens (Human))	BDBM50286938 ((S)-N-[(S)-1-[(S)-1-(1-Carbamoyl-2-mercapto-2-meth...) Show SMILES CC(C)(S)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCS)C(N)=O |wU:4.3,8.8,45.47,wD:33.35,19.19,(21.21,-6.94,;19.82,-7.6,;18.43,-8.26,;20.48,-8.99,;19.16,-6.21,;17.63,-6.08,;16.97,-4.69,;17.84,-3.42,;15.43,-4.56,;14.77,-3.17,;15.65,-1.9,;14.99,-.51,;15.87,.76,;17.41,.63,;18.28,1.89,;18.06,-.76,;14.56,-5.83,;15.21,-7.22,;16.75,-7.35,;14.34,-8.49,;14.99,-9.88,;14.12,-11.14,;12.58,-11.18,;12.13,-12.65,;13.4,-13.53,;13.6,-15.06,;15.02,-15.65,;16.24,-14.72,;16.05,-13.19,;14.63,-12.6,;12.8,-8.36,;12.14,-6.97,;13.02,-5.7,;10.61,-6.84,;9.73,-8.11,;10.39,-9.5,;9.51,-10.76,;11.92,-9.62,;9.95,-5.45,;8.42,-5.32,;7.54,-6.59,;7.76,-3.93,;6.22,-3.8,;5.57,-2.41,;6.44,-1.14,;4.03,-2.28,;3.37,-.89,;1.84,-.76,;1.18,.63,;-.35,.76,;-1.01,2.15,;-2.55,2.27,;-.13,3.41,;3.15,-3.55,;3.81,-4.94,;5.35,-5.07,;2.93,-6.21,;3.59,-7.6,;2.72,-8.87,;20.04,-4.94,;19.38,-3.55,;21.57,-5.07,)| Show InChI InChI=1S/C37H58N14O9S2/c1-37(2,62)29(30(38)56)51-32(58)23(10-6-13-44-36(41)42)49-33(59)24(15-19-17-45-21-8-4-3-7-20(19)21)50-34(60)25(16-28(54)55)48-27(53)18-46-31(57)22(47-26(52)11-14-61)9-5-12-43-35(39)40/h3-4,7-8,17,22-25,29,45,61-62H,5-6,9-16,18H2,1-2H3,(H2,38,56)(H,46,57)(H,47,52)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,54,55)(H4,39,40,43)(H4,41,42,44)/t22-,23-,24-,25-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Vascular endothelial growth factor receptor 2 (KDR)				Bioorg Med Chem Lett 6: 81-86 (1996) Article DOI: 10.1016/0960-894X(95)00563-9 BindingDB Entry DOI: 10.7270/Q2445MGV
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