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BDBM50388975 CHEMBL2063869

SMILES: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1

InChI Key: InChIKey=WZRFLSDVFPIXOV-LRQRDZAKSA-N

Data: 9 KI

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 9 hits for monomerid = 50388975   
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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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260n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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2.98E+4n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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28n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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112n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR2 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Max-like protein X


(Homo sapiens)
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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43n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP2 BIR3 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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1.45E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of AVPFAK(5-FAM)K (Hid-FAM) from cIAP1 BIR2 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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CHEMBL
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9.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of AVPFAK(5-FAM)K (Hid-FAM) from cIAP2 BIR2 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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17n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP1 BIR3 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair