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BDBM50495462 CHEMBL3108931

SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C

InChI Key: InChIKey=YJLHAVCBMPSMFN-URPJFFLJSA-N

Data: 4 IC50  2 EC50

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 6 hits for monomerid = 50495462   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/an/an/a 0.400n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA

J Med Chem 56: 9897-919 (2013)


Article DOI: 10.1021/jm401075x
BindingDB Entry DOI: 10.7270/Q23T9M6C
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 15n/an/an/an/an/an/a



Ningxia Medical University

Curated by ChEMBL


Assay Description
Binding affinity to XIAP-BIR3 domain (unknown origin)

J Med Chem 62: 5750-5772 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01668
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB

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UniProtKB/SwissProt

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n/an/a 15n/an/an/an/an/an/a



Ningxia Medical University

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1-BIR3 domain (unknown origin)

J Med Chem 62: 5750-5772 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01668
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB

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UniProtKB/SwissProt

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antibodypedia
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n/an/an/an/a 0.100n/an/an/an/a



Ningxia Medical University

Curated by ChEMBL


Assay Description
Induction of cIAP1 (unknown origin) degradation

J Med Chem 62: 5750-5772 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01668
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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n/an/a 21n/an/an/an/an/an/a



Ningxia Medical University

Curated by ChEMBL


Assay Description
Binding affinity to cIAP2-BIR3 domain (unknown origin)

J Med Chem 62: 5750-5772 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01668
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))		BDBM50495462
PNG
(CHEMBL3108931)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
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n/an/a 21n/an/an/an/an/an/a



Ningxia Medical University

Curated by ChEMBL


Assay Description
Binding affinity to XIAP-BIR2 domain (unknown origin)

J Med Chem 62: 5750-5772 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01668
More data for this
Ligand-Target Pair