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Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'tambar' and Initial = 'uk'   
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
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105306
PNG
(CHEMBL3597782)
Show SMILES Fc1ccc(Br)c(F)c1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H11Br2F2N5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(19)5-4-10(18)15(14)20/h1-6,12-13H,7H2,(H,21,22,24)/t12-,13+/m0/s1
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n/an/a 32n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105310
PNG
(CHEMBL3597786)
Show SMILES Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H12Br2FN5/c17-11-3-1-2-9(4-11)15-8-14(20-16-21-22-23-24(15)16)10-5-12(18)7-13(19)6-10/h1-7,14-15H,8H2,(H,20,21,23)/t14-,15+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105280
PNG
(CHEMBL3597780)
Show SMILES Clc1ccc(Br)cc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H12Br2ClN5/c17-10-3-1-2-9(6-10)14-8-15(24-16(20-14)21-22-23-24)12-7-11(18)4-5-13(12)19/h1-7,14-15H,8H2,(H,20,21,23)/t14-,15+/m0/s1
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n/an/a 87n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105308
PNG
(CHEMBL3597784)
Show SMILES Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13BrFN5/c17-12-6-11(7-13(18)8-12)14-9-15(10-4-2-1-3-5-10)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 97n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105278
PNG
(CHEMBL3597778)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2cccc(I)c2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13BrIN5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 108n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105276
PNG
(CHEMBL3597698)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 112n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105274
PNG
(CHEMBL3597696)
Show SMILES Clc1ccccc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H13BrClN5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 195n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105268
PNG
(CHEMBL3597690)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
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n/an/a 248n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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n/an/a 280n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105272
PNG
(CHEMBL3597694)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2ccccc2Br)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13Br2N5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 314n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 710n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 770n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 800n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 840n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105270
PNG
(CHEMBL3597692)
Show SMILES Ic1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105310
PNG
(CHEMBL3597786)
Show SMILES Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H12Br2FN5/c17-11-3-1-2-9(4-11)15-8-14(20-16-21-22-23-24(15)16)10-5-12(18)7-13(19)6-10/h1-7,14-15H,8H2,(H,20,21,23)/t14-,15+/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of HIF-2alpha in human Hep3B cells assessed as downregulation of EPO mRNA expression by RT-PCR analysis


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227591
PNG
(PA7)
Show SMILES Oc1ccc(C(=O)N2Cc3ccccc3C2)c(O)c1
Show InChI InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
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n/an/a 1.05E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 1.07E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 1.10E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595744
PNG
(CHEMBL5178104)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCCCC1)S(=O)(=O)C(Cl)(Cl)Br
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227590
PNG
(PA1)
Show SMILES Oc1cc(O)c(cc1Br)C(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
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n/an/a 1.86E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 2.07E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227592
PNG
(PS2)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
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n/an/a 2.11E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 2.14E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM227592
PNG
(PS2)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
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n/an/a 2.20E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 2.50E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 2.55E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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n/an/a 3.82E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595744
PNG
(CHEMBL5178104)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCCCC1)S(=O)(=O)C(Cl)(Cl)Br
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n/an/a 4.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595744
PNG
(CHEMBL5178104)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCCCC1)S(=O)(=O)C(Cl)(Cl)Br
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n/an/a 4.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595750
PNG
(CHEMBL5184443)
Show SMILES [O-][N+](=O)c1cc(ccc1NCc1ccco1)S(=O)(=O)C(Cl)(Cl)Br
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227591
PNG
(PA7)
Show SMILES Oc1ccc(C(=O)N2Cc3ccccc3C2)c(O)c1
Show InChI InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
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n/an/a 5.68E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595751
PNG
(CHEMBL5183064)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCCCc1ccccc1)S(=O)(=O)C(Cl)(Cl)Br
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n/an/a 6.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595752
PNG
(CHEMBL5186592)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCCC1)S(=O)(=O)C(Cl)(Cl)Br
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227590
PNG
(PA1)
Show SMILES Oc1cc(O)c(cc1Br)C(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
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n/an/a 6.78E+3n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595749
PNG
(CHEMBL5196892)
Show SMILES [O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)C(Cl)(Cl)Br
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n/an/a 7.20E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105308
PNG
(CHEMBL3597784)
Show SMILES Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13BrFN5/c17-12-6-11(7-13(18)8-12)14-9-15(10-4-2-1-3-5-10)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 1.37E+4n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50595750
PNG
(CHEMBL5184443)
Show SMILES [O-][N+](=O)c1cc(ccc1NCc1ccco1)S(=O)(=O)C(Cl)(Cl)Br
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00216
BindingDB Entry DOI: 10.7270/Q2G44V97
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105274
PNG
(CHEMBL3597696)
Show SMILES Clc1ccccc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H13BrClN5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a 1.59E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 2.13E+4n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105307
PNG
(CHEMBL3597783)
Show SMILES Fc1ccc(Br)c(F)c1[C@@H]1C[C@@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H11Br2F2N5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(19)5-4-10(18)15(14)20/h1-6,12-13H,7H2,(H,21,22,24)/t12-,13+/m1/s1
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n/an/a 2.23E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105280
PNG
(CHEMBL3597780)
Show SMILES Clc1ccc(Br)cc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H12Br2ClN5/c17-10-3-1-2-9(6-10)14-8-15(24-16(20-14)21-22-23-24)12-7-11(18)4-5-13(12)19/h1-7,14-15H,8H2,(H,20,21,23)/t14-,15+/m0/s1
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n/an/a 2.39E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM50105273
PNG
(CHEMBL3597695)
Show SMILES Brc1cccc(c1)[C@H]1C[C@@H](c2ccccc2Br)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13Br2N5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m1/s1
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n/an/a 2.83E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of inter...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105268
PNG
(CHEMBL3597690)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105270
PNG
(CHEMBL3597692)
Show SMILES Ic1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105271
PNG
(CHEMBL3597693)
Show SMILES Ic1cccc(c1)[C@H]1C[C@@H](c2ccccc2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105273
PNG
(CHEMBL3597695)
Show SMILES Brc1cccc(c1)[C@H]1C[C@@H](c2ccccc2Br)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13Br2N5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105275
PNG
(CHEMBL3597697)
Show SMILES Clc1ccccc1[C@@H]1C[C@@H](Nc2nnnn12)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C16H13BrClN5/c17-11-5-3-4-10(8-11)14-9-15(12-6-1-2-7-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50105276
PNG
(CHEMBL3597698)
Show SMILES Brc1cccc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1 |r|
Show InChI InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibi...


J Med Chem 58: 5930-41 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00529
BindingDB Entry DOI: 10.7270/Q2G162K1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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