BDBM50030266 CHEMBL3339223::US9603889, Example 8

SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C

InChI Key: InChIKey=XZWQAFLMOTZHHO-DFNGJWONSA-N

Data: 4 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 4 hits for monomerid = 50030266   

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
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50030266 (CHEMBL3339223 | US9603889, Example 8) 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)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay				Bioorg Med Chem Lett 24: 5022-9 (2014) Article DOI: 10.1016/j.bmcl.2014.09.022 BindingDB Entry DOI: 10.7270/Q22J6DG8
					More data for this Ligand-Target Pair
XIAP-BIR2 (Homo sapiens (Human))	BDBM50030266 (CHEMBL3339223 | US9603889, Example 8) 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)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	30	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 US9603889 (2017) BindingDB Entry DOI: 10.7270/Q2C53NXV
					More data for this Ligand-Target Pair
XIAP-BIR3 (Homo sapiens (Human))	BDBM50030266 (CHEMBL3339223 | US9603889, Example 8) 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)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	60	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 US9603889 (2017) BindingDB Entry DOI: 10.7270/Q2C53NXV
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50030266 (CHEMBL3339223 | US9603889, Example 8) 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)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarizat...				Bioorg Med Chem Lett 24: 5022-9 (2014) Article DOI: 10.1016/j.bmcl.2014.09.022 BindingDB Entry DOI: 10.7270/Q22J6DG8
					More data for this Ligand-Target Pair