null

SMILES: COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(COc3ccc(C[C@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n4cc(COc5ccc1cc5)nn4)C#N)cc3)nn2

InChI Key: InChIKey=AQTZITKPGZRNPV-GBSPMIQWSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 312987   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM312987 (US9605022, Example 16) Show SMILES COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(COc3ccc(C[C@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n4cc(COc5ccc1cc5)nn4)C#N)cc3)nn2 |r| Show InChI InChI=1S/C90H111N17O16/c1-52(102(15)85(117)122-89(9,10)11)76(108)96-74(87(3,4)5)82(114)104-40-38-69-72(104)80(112)93-67(45-55-26-30-57-22-18-20-24-60(57)42-55)78(110)92-62(47-91)44-54-28-34-65(35-29-54)120-50-63-48-106(100-98-63)70-39-41-105(83(115)75(88(6,7)8)97-77(109)53(2)103(16)86(118)123-90(12,13)14)73(70)81(113)94-68(46-56-27-31-58-23-19-21-25-61(58)43-56)79(111)95-71(84(116)119-17)59-32-36-66(37-33-59)121-51-64-49-107(69)101-99-64/h18-37,42-43,48-49,52-53,62,67-75H,38-41,44-46,50-51H2,1-17H3,(H,92,110)(H,93,112)(H,94,113)(H,95,111)(H,96,108)(H,97,109)/t52-,53-,62-,67-,68-,69+,70+,71-,72?,73-,74+,75+/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	2.20	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
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM312987 (US9605022, Example 16) Show SMILES COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(COc3ccc(C[C@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n4cc(COc5ccc1cc5)nn4)C#N)cc3)nn2 |r| Show InChI InChI=1S/C90H111N17O16/c1-52(102(15)85(117)122-89(9,10)11)76(108)96-74(87(3,4)5)82(114)104-40-38-69-72(104)80(112)93-67(45-55-26-30-57-22-18-20-24-60(57)42-55)78(110)92-62(47-91)44-54-28-34-65(35-29-54)120-50-63-48-106(100-98-63)70-39-41-105(83(115)75(88(6,7)8)97-77(109)53(2)103(16)86(118)123-90(12,13)14)73(70)81(113)94-68(46-56-27-31-58-23-19-21-25-61(58)43-56)79(111)95-71(84(116)119-17)59-32-36-66(37-33-59)121-51-64-49-107(69)101-99-64/h18-37,42-43,48-49,52-53,62,67-75H,38-41,44-46,50-51H2,1-17H3,(H,92,110)(H,93,112)(H,94,113)(H,95,111)(H,96,108)(H,97,109)/t52-,53-,62-,67-,68-,69+,70+,71-,72?,73-,74+,75+/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	4.40	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