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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Baculoviral IAP repeat-containing protein 2' and Ligand = 'BDBM50441356'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01459
BindingDB Entry DOI: 10.7270/Q2988C0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs without 6...


J Med Chem 62: 9188-9200 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01108
BindingDB Entry DOI: 10.7270/Q2F47SKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs without 6...


J Med Chem 62: 9188-9200 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01108
BindingDB Entry DOI: 10.7270/Q2F47SKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs after 6 h...


J Med Chem 62: 9188-9200 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01108
BindingDB Entry DOI: 10.7270/Q2F47SKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs after 6 h...


J Med Chem 62: 9188-9200 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01108
BindingDB Entry DOI: 10.7270/Q2F47SKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01459
BindingDB Entry DOI: 10.7270/Q2988C0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/an/a 10n/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
BindingDB Entry DOI: 10.7270/Q21R6TVX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)