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 = 'BDBM312968'   

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))	BDBM312968 (US9605022, Example 3) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(CCC[C@@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc4cn(CCC[C@@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]12)C(O)=O)nn4)C(O)=O)nn3)C(C)(C)C |r| Show InChI InChI=1S/C72H96N16O14/c1-41(73-9)61(89)79-59(71(3,4)5)67(95)87-31-27-55-57(87)65(93)77-53(35-43-23-25-45-17-11-13-19-47(45)33-43)63(91)75-51(69(97)98)21-15-30-86-38-50(82-84-86)40-102-56-28-32-88(68(96)60(72(6,7)8)80-62(90)42(2)74-10)58(56)66(94)78-54(36-44-24-26-46-18-12-14-20-48(46)34-44)64(92)76-52(70(99)100)22-16-29-85-37-49(39-101-55)81-83-85/h11-14,17-20,23-26,33-34,37-38,41-42,51-60,73-74H,15-16,21-22,27-32,35-36,39-40H2,1-10H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,89)(H,80,90)(H,97,98)(H,99,100)/t41-,42-,51+,52+,53-,54-,55+,56+,57-,58-,59+,60+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Ensemble Therapeutics Corporation 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 His-BIR3 (241-356, XIA...				US Patent US9605022 (2017) BindingDB Entry DOI: 10.7270/Q2959KMN
					More data for this Ligand-Target Pair