BDBM50030275 CHEMBL3339216::US9783573, Example 44

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(cc1)C#Cc1ccc2C[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=MZOKCLGAIIRHDG-KHFWCYFCSA-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 = 50030275   

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))	BDBM50030275 (CHEMBL3339216 | US9783573, Example 44) 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(cc1)C#Cc1ccc2C[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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	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))	BDBM50030275 (CHEMBL3339216 | US9783573, Example 44) 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(cc1)C#Cc1ccc2C[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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	740	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))	BDBM50030275 (CHEMBL3339216 | US9783573, Example 44) 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(cc1)C#Cc1ccc2C[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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	130	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
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50030275 (CHEMBL3339216 | US9783573, Example 44) 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(cc1)C#Cc1ccc2C[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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	79	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