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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'verdonk' and Initial = 'ml'   
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
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.5n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16219
PNG
(4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]pi...)
Show SMILES Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
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n/an/a 18n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 27n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16218
PNG
(2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]et...)
Show SMILES NCC(c1ccc(Cl)cc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)
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n/an/a 31n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16220
PNG
((2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phen...)
Show SMILES NC[C@@H](c1ccc(Cl)cc1)c1ccc(cc1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
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n/an/a 34n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601802
PNG
(CHEMBL5203783)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1c1cn(C)nn1
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n/an/a 41n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601811
PNG
(CHEMBL5189627)
Show SMILES CCCC1CCCCN1C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1c1ccccn1
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n/an/a 42n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601805
PNG
(CHEMBL5208399)
Show SMILES CCC[C@H]1CCCCN1C(=O)c1cccc(c1F)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601804
PNG
(CHEMBL5176162)
Show SMILES OC(=O)c1cnn(c1C1CC1)-c1cccc(c1)-c1cccc(C(=O)N2CCCCC2)c1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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n/an/a 170n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16217
PNG
(4-phenyl-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine |...)
Show SMILES C1CC(CCN1)(c1ccccc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H21N3/c1-2-4-18(5-3-1)20(10-12-21-13-11-20)19-8-6-16(7-9-19)17-14-22-23-15-17/h1-9,14-15,21H,10-13H2,(H,22,23)
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n/an/a 200n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601809
PNG
(CHEMBL5175068)
Show SMILES CCCC1CCCCN1C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1c1cccnc1
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n/an/a 221n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601808
PNG
(CHEMBL5207900)
Show SMILES CCCC1CCCCN1C(=O)C1CCCC(C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
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n/an/a 230n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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n/an/a 230n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601806
PNG
(CHEMBL5204388)
Show SMILES CN(C)C(=O)[C@H]1CCC[C@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r|
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n/an/a 240n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16221
PNG
((2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phen...)
Show SMILES NC[C@H](c1ccc(Cl)cc1)c1ccc(cc1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1
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n/an/a 280n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601807
PNG
(CHEMBL5206413)
Show SMILES OC(=O)c1cnn(c1C1CC1)-c1cccc(c1)[C@@H]1CCC[C@@H](C1)C(=O)N1CCCCC1 |r|
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n/an/a 300n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601801
PNG
(CHEMBL5169432)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
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n/an/a 370n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601793
PNG
(CHEMBL5178836)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C(F)(F)F
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n/an/a 480n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16216
PNG
(2-phenyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amin...)
Show SMILES NCC(c1ccccc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C17H17N3/c18-10-17(14-4-2-1-3-5-14)15-8-6-13(7-9-15)16-11-19-20-12-16/h1-9,11-12,17H,10,18H2,(H,19,20)
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n/an/a 510n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601802
PNG
(CHEMBL5203783)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1c1cn(C)nn1
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601806
PNG
(CHEMBL5204388)
Show SMILES CN(C)C(=O)[C@H]1CCC[C@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r|
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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601804
PNG
(CHEMBL5176162)
Show SMILES OC(=O)c1cnn(c1C1CC1)-c1cccc(c1)-c1cccc(C(=O)N2CCCCC2)c1F
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601810
PNG
(CHEMBL5202293)
Show SMILES CN(CC1CC1)C(=O)c1cccc(c1F)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601803
PNG
(CHEMBL5200409)
Show SMILES CN(C)C(=O)c1cccc(-c2cccc(c2)-n2ncc(C(O)=O)c2C2CC2)c1F
PDB
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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601797
PNG
(CHEMBL5191287)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CCCC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601788
PNG
(CHEMBL5195110)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(n1)-n1ncc(C(O)=O)c1C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601801
PNG
(CHEMBL5169432)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601798
PNG
(CHEMBL5171689)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CCCCC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601800
PNG
(CHEMBL5208759)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1-c1cccnc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16214
PNG
(3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine | pyra...)
Show SMILES NCCCc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C12H15N3/c13-7-1-2-10-3-5-11(6-4-10)12-8-14-15-9-12/h3-6,8-9H,1-2,7,13H2,(H,14,15)
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n/an/a 3.00E+3n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601799
PNG
(CHEMBL5173394)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CCN(CC1)C(C)=O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601795
PNG
(CHEMBL5185711)
Show SMILES CN(C)C(=O)c1cncc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C(F)(F)F
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601791
PNG
(CHEMBL5198613)
Show SMILES OC(=O)c1cnn(c1C(F)(F)F)-c1cccc(NS(=O)(=O)c2ccccc2)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16213
PNG
(2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amin...)
Show SMILES Cc1[nH]ncc1-c1ccc(CCN)cc1
Show InChI InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
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n/an/a 5.20E+3n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601794
PNG
(CHEMBL5173682)
Show SMILES CN(C)C(=O)c1ccnc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601787
PNG
(CHEMBL5172398)
Show SMILES CC(C)Oc1cccc(c1)-c1cccc(n1)-n1ncc(C(O)=O)c1C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601796
PNG
(CHEMBL5209263)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cccc(n1)-n1ncc(C(O)=O)c1C(C)(C)C
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601803
PNG
(CHEMBL5200409)
Show SMILES CN(C)C(=O)c1cccc(-c2cccc(c2)-n2ncc(C(O)=O)c2C2CC2)c1F
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16212
PNG
(1-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]methanamine ...)
Show SMILES Cc1[nH]ncc1-c1ccc(CN)cc1
Show InChI InChI=1S/C11H13N3/c1-8-11(7-13-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3,(H,13,14)
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n/an/a 1.20E+4n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601792
PNG
(CHEMBL5173186)
Show SMILES OC(=O)c1cnn(c1C(F)(F)F)-c1cccc(c1)-c1cccc(CNS(=O)(=O)c2ccccc2)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50414214
PNG
(CHEMBL540487)
Show SMILES Cc1n[nH]c(C)c1-c1ccccc1
Show InChI InChI=1S/C11H12N2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)
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n/an/a 7.20E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND


J Med Chem 60: 6440-6450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00809
BindingDB Entry DOI: 10.7270/Q2KK9F3W
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50414214
PNG
(CHEMBL540487)
Show SMILES Cc1n[nH]c(C)c1-c1ccccc1
Show InChI InChI=1S/C11H12N2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)
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n/an/a 7.20E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND


J Med Chem 60: 6440-6450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00809
BindingDB Entry DOI: 10.7270/Q2KK9F3W
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50414214
PNG
(CHEMBL540487)
Show SMILES Cc1n[nH]c(C)c1-c1ccccc1
Show InChI InChI=1S/C11H12N2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND


J Med Chem 60: 6440-6450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00809
BindingDB Entry DOI: 10.7270/Q2KK9F3W
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16311
PNG
(2-(4-CHLORO-PHENYL)-2-PHENYL-ETHYLAMINE | 2-(4-chl...)
Show SMILES NCC(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2
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Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16211
PNG
(5-methyl-4-phenyl-1H-pyrazole | CHEMBL228114 | pyr...)
Show SMILES Cc1[nH]ncc1-c1ccccc1
Show InChI InChI=1S/C10H10N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
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n/an/a 8.00E+4n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16215
PNG
(4-phenyl-1H-pyrazole | CHEMBL390066 | JMC514968 Co...)
Show SMILES c1n[nH]cc1-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
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n/an/a 1.35E+5n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50601790
PNG
(CHEMBL1540706)
Show SMILES OC(=O)c1cnn(c1C(F)(F)F)-c1ccccc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50238928
PNG
(CHEMBL1609052)
Show SMILES Cc1n[nH]c(N)c1-c1ccccc1
Show InChI InChI=1S/C10H11N3/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
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n/an/a 6.60E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta (unknown origin) in presence of [33P-gamma]ATP by scintillation counting


J Med Chem 60: 6440-6450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00809
BindingDB Entry DOI: 10.7270/Q2KK9F3W
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50238928
PNG
(CHEMBL1609052)
Show SMILES Cc1n[nH]c(N)c1-c1ccccc1
Show InChI InChI=1S/C10H11N3/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta (unknown origin) in presence of [33P-gamma]ATP by scintillation counting


J Med Chem 60: 6440-6450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00809
BindingDB Entry DOI: 10.7270/Q2KK9F3W
More data for this
Ligand-Target Pair
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