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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'willems' and Initial = 'hmg'   
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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304721
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304748
PNG
(BDBM304749 | US10144731, Example 34a)
Show SMILES COc1cc(cc2nnn(C)c12)[C@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta


(Homo sapiens (Human))
BDBM50615191
PNG
(CHEMBL5271804)
Show SMILES CN1C(=O)[C@@H](CC2CCCC2)N(C2CCCC2)c2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc12 |r|
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Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304414
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50615191
PNG
(CHEMBL5271804)
Show SMILES CN1C(=O)[C@@H](CC2CCCC2)N(C2CCCC2)c2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc12 |r|
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TBA



Citation and Details
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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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))
BDBM304728
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m0/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
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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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))
BDBM304768
PNG
(3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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))
BDBM304837
PNG
(3-(7-methoxy-1-methyl-1H-1,2,3-benzotriazol-5-yl)-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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))
BDBM50521640
PNG
(CHEMBL4473977)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)22(15-25(30)31)19-11-12-24-23(14-19)26-27-29(24)3/h4-14,22H,15-16H2,1-3H3,(H,30,31)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304770
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1cccc(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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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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))
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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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))
BDBM304720
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C(C)COc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
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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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))
BDBM304985
PNG
(3-{4-chloro-3-[(N-methyl-1,5-dimethyl-1H-pyrazole-...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1cnn(C)c1C
Show InChI InChI=1S/C23H25ClN6O4S/c1-14-22(12-25-29(14)3)35(33,34)28(2)13-17-9-15(5-7-19(17)24)18(11-23(31)32)16-6-8-21-20(10-16)26-27-30(21)4/h5-10,12,18H,11,13H2,1-4H3,(H,31,32)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
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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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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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))
BDBM304984
PNG
(3-{4-chloro-3-[(N-methylpyridine-3-sulfonamido)met...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C23H22ClN5O4S/c1-28(34(32,33)18-4-3-9-25-13-18)14-17-10-15(5-7-20(17)24)19(12-23(30)31)16-6-8-22-21(11-16)26-27-29(22)2/h3-11,13,19H,12,14H2,1-2H3,(H,30,31)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584991
PNG
(CHEMBL5077987)
Show SMILES FC(F)(F)c1ccccc1-c1nc(NCc2ccccn2)c2cccnc2n1
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TBA

Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584985
PNG
(CHEMBL5083265)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
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Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584990
PNG
(CHEMBL5077419)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2cccnc2n1
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TBA

Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584992
PNG
(CHEMBL5085734)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2n(C)ccc2n1
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Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511422
PNG
(CHEMBL4446338)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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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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))
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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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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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))
BDBM50601810
PNG
(CHEMBL5202293)
Show SMILES CN(CC1CC1)C(=O)c1cccc(c1F)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
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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))
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
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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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)
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50585011
PNG
(CHEMBL5094080)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ncccc2O)c2ccccc2n1
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TBA

Assay Description
Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50615192
PNG
(CHEMBL4284012)
Show SMILES N#CC(Cc1cccc2cnccc12)c1c[nH]c2ccccc12
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Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584993
PNG
(CHEMBL5092753)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2[nH]ccc2n1
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TBA

Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527929
PNG
(CHEMBL4455633)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(c1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C20H17N3O2S/c1-26(24,25)23-17-7-5-14(6-8-17)15-11-16(13-21-12-15)18-3-2-4-20-19(18)9-10-22-20/h2-13,22-23H,1H3
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TBA

Assay Description
Inhibition of PI5P4Kalpha (unknown origin) by bioluminescent assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50497347
PNG
(CHEMBL1529478)
Show SMILES FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
Show InChI InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
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TBA

Assay Description
Inhibition of GST-fused human recombinant PI5P4Kgamma expressed in Escherichia coli BL21 (DE3) using dipalmitoyl-PI5P and [gamma-32P]ATP as substrate...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM60983
PNG
((E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
Show InChI InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+
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Citation and Details
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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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01351
BindingDB Entry DOI: 10.7270/Q2JS9VJF
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta


(Homo sapiens (Human))
BDBM50511409
PNG
(Imanixil)
Show SMILES CC1(C)CN(C(=O)N1)c1ncc(C(=O)Nc2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)
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Citation and Details
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM304970
PNG
(3-(4-chloro-3-((N-methylcyclohexanesulfonamido)met...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C24H29ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h8-13,19-20H,3-7,14-15H2,1-2H3,(H,30,31)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...


J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50584989
PNG
(CHEMBL5084764)
Show SMILES CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ncccc2n1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.16E+3n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabili...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01819
BindingDB Entry DOI: 10.7270/Q2SQ9493
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+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
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