Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP' and Ligand = 'BDBM345157'   

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
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM345157 (N2-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C1CC2(C1)CC(C2)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |wU:2.2,46.71,53.60,wD:18.18,14.15,7.6,12.30,68.74,57.64,(-16.42,-2.94,;-15.09,-3.71,;-13.76,-2.94,;-13.76,-1.4,;-12.42,-3.71,;-12.42,-5.25,;-11.09,-2.94,;-9.76,-3.71,;-8.42,-2.94,;-8.42,-1.4,;-7.09,-3.71,;-6.93,-5.24,;-5.42,-5.56,;-4.65,-4.23,;-5.68,-3.08,;-5.36,-1.57,;-3.9,-1.1,;-6.51,-.54,;-6.19,.96,;-7.33,1.99,;-7.01,3.5,;-5.54,3.97,;-4.4,2.94,;-2.94,3.42,;-1.79,2.39,;-2.11,.88,;-3.58,.41,;-4.72,1.44,;-4.79,-6.97,;-3.26,-7.13,;-2.64,-8.53,;-2.36,-5.88,;-.84,-5.64,;-1.08,-4.12,;-2.6,-4.36,;-1.32,-2.6,;.2,-2.36,;.44,-3.88,;1.11,-1.11,;.48,.3,;2.64,-1.27,;3.54,-.03,;2.92,1.38,;3.82,2.63,;5.36,2.47,;6.26,3.71,;7.79,3.55,;8.42,2.14,;7.51,.9,;5.98,1.06,;5.08,-.19,;9.95,1.98,;10.86,3.23,;10.58,.58,;12.11,.41,;12.73,-.99,;11.83,-2.24,;14.27,-1.15,;15.17,.09,;14.89,-2.56,;16.42,-2.72,;9.67,-.67,;8.14,-.51,;8.77,-1.92,;10.3,-2.08,;8.7,4.8,;8.07,6.2,;10.23,4.64,;11.13,5.88,;10.51,7.29,;11.41,8.53,;12.94,8.37,;13.57,6.97,;15.1,6.81,;15.73,5.4,;14.82,4.15,;13.29,4.31,;12.67,5.72,;-9.76,-5.25,;-8.42,-6.02,;-11.09,-6.02,;-9.76,-6.79,)| Show InChI InChI=1S/C64H88N10O8/c1-36(65-9)54(75)71-52(62(3,4)5)60(81)73-34-41-27-44(26-25-40(41)28-50(73)58(79)69-48-23-15-19-38-17-11-13-21-46(38)48)67-56(77)42-30-64(31-42)32-43(33-64)57(78)68-45-29-51(59(80)70-49-24-16-20-39-18-12-14-22-47(39)49)74(35-45)61(82)53(63(6,7)8)72-55(76)37(2)66-10/h11-14,17-18,21-22,25-27,36-37,42-43,45,48-53,65-66H,15-16,19-20,23-24,28-35H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t36-,37-,42?,43?,45-,48+,49+,50-,51-,52+,53+,64?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3 (241-356...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair