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 = 'BDBM345166'   

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))	BDBM345166 (US9783573, Example 16) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/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	320	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
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