BDBM345198 US9783573, Example 48

SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)OCc1ccc(cc1)C(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C

InChI Key: InChIKey=AHHUNRGEEKTKTO-AZDADDNRSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 345198   

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
XIAP-BIR2 (Homo sapiens (Human))	BDBM345198 (US9783573, Example 48) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)OCc1ccc(cc1)C(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C63H82N8O9/c1-37(64-9)55(72)68-53(62(3,4)5)59(76)70-34-44-31-45(30-29-43(44)32-51(70)57(74)66-49-23-15-19-40-17-11-13-21-47(40)49)80-61(78)42-27-25-39(26-28-42)36-79-46-33-52(58(75)67-50-24-16-20-41-18-12-14-22-48(41)50)71(35-46)60(77)54(63(6,7)8)69-56(73)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/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	500	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
					More data for this Ligand-Target Pair
XIAP-BIR3 (Homo sapiens (Human))	BDBM345198 (US9783573, Example 48) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)OCc1ccc(cc1)C(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C63H82N8O9/c1-37(64-9)55(72)68-53(62(3,4)5)59(76)70-34-44-31-45(30-29-43(44)32-51(70)57(74)66-49-23-15-19-40-17-11-13-21-47(40)49)80-61(78)42-27-25-39(26-28-42)36-79-46-33-52(58(75)67-50-24-16-20-41-18-12-14-22-48(41)50)71(35-46)60(77)54(63(6,7)8)69-56(73)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/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	92	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company 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 N-His-Tb-BIR3 (241-356...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair