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 = 'BDBM312976'   

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))	BDBM312976 (US9605022, Example 10) 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)c2ccccn2)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/C85H100N18O15S/c1-49(86-9)74(104)93-72(84(3,4)5)81(111)100-37-34-67-70(100)79(109)90-63(43-53-22-28-55-17-11-13-19-57(55)39-53)76(106)89-65(78(108)97-119(115,116)69-21-15-16-36-88-69)41-51-24-30-61(31-25-51)117-47-59-45-103(99-95-59)68-35-38-101(82(112)73(85(6,7)8)94-75(105)50(2)87-10)71(68)80(110)91-64(44-54-23-29-56-18-12-14-20-58(56)40-54)77(107)92-66(83(113)114)42-52-26-32-62(33-27-52)118-48-60-46-102(67)98-96-60/h11-33,36,39-40,45-46,49-50,63-68,70-73,86-87H,34-35,37-38,41-44,47-48H2,1-10H3,(H,89,106)(H,90,109)(H,91,110)(H,92,107)(H,93,104)(H,94,105)(H,97,108)(H,113,114)/t49-,50-,63-,64-,65-,66-,67+,68+,70-,71-,72+,73+/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	16.9	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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