Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP' and Ligand = 'BDBM312977'   

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 2/E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM312977 (US9605022, Example 11) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C83H101N17O15S/c1-47(84-9)72(101)90-70(82(3,4)5)79(108)97-35-33-66-68(97)77(106)87-62(41-51-19-25-53-15-11-13-17-55(53)37-51)74(103)86-64(76(105)94-116(112,113)61-31-32-61)39-49-21-27-59(28-22-49)114-45-57-43-100(96-92-57)67-34-36-98(80(109)71(83(6,7)8)91-73(102)48(2)85-10)69(67)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)89-65(81(110)111)40-50-23-29-60(30-24-50)115-46-58-44-99(66)95-93-58/h11-30,37-38,43-44,47-48,61-71,84-85H,31-36,39-42,45-46H2,1-10H3,(H,86,103)(H,87,106)(H,88,107)(H,89,104)(H,90,101)(H,91,102)(H,94,105)(H,110,111)/t47-,48-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	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-BIR2-3 (125-356, C...				US Patent US9605022 (2017) BindingDB Entry DOI: 10.7270/Q2959KMN
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