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Compile Data Set for Download or QSAR

Found 333 hits with Last Name = 'liedtke' and Initial = 'aj'   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 0.0900n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 0.120n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 0.130n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a 0.160n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 0.160n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/a 0.210n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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n/an/a 0.220n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a 0.270n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 0.340n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a 0.740n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 0.960n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.95n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251993
PNG
(CHEMBL481952 | trans-4-{4-[4-(4-Fluoro-phenyl)-3-(...)
Show SMILES COCCn1c(SC)nc(c1-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1)-c1ccc(F)cc1 |r,wU:17.17,wD:20.21,(29.63,-2.28,;28.09,-2.28,;27.32,-.95,;25.78,-.95,;25.02,.38,;25.93,1.62,;27.47,1.61,;28.24,.28,;25.03,2.87,;23.56,2.4,;23.56,.85,;22.23,.09,;20.9,.86,;19.56,.09,;19.56,-1.45,;20.91,-2.22,;20.91,-3.76,;22.25,-4.52,;23.58,-3.75,;24.93,-4.52,;24.93,-6.07,;26.26,-6.84,;23.59,-6.84,;22.25,-6.05,;22.23,-1.44,;22.24,3.17,;22.25,4.71,;20.92,5.49,;19.58,4.73,;18.25,5.51,;19.58,3.18,;20.91,2.41,)|
Show InChI InChI=1S/C24H29FN4O2S/c1-31-14-13-29-23(22(28-24(29)32-2)16-3-5-18(25)6-4-16)17-11-12-26-21(15-17)27-19-7-9-20(30)10-8-19/h3-6,11-12,15,19-20,30H,7-10,13-14H2,1-2H3,(H,26,27)/t19-,20-
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n/an/a 3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251932
PNG
(CHEMBL516607 | trans-4-{4-[4-(4-Fluoro-phenyl)-2-m...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:23.25,wD:20.21,(13.12,-40.31,;12.35,-38.97,;10.81,-38.97,;9.9,-40.21,;8.44,-39.73,;8.44,-38.19,;9.91,-37.72,;7.11,-37.41,;7.13,-35.87,;5.8,-35.09,;4.46,-35.85,;3.13,-35.08,;4.45,-37.4,;5.78,-38.17,;7.11,-40.5,;5.77,-39.72,;4.44,-40.49,;4.44,-42.04,;5.78,-42.8,;5.79,-44.35,;7.13,-45.11,;7.12,-46.65,;8.45,-47.42,;9.79,-46.65,;11.12,-47.42,;9.79,-45.11,;8.45,-44.33,;7.11,-42.03,)|
Show InChI InChI=1S/C21H23FN4OS/c1-28-21-25-19(13-2-4-15(22)5-3-13)20(26-21)14-10-11-23-18(12-14)24-16-6-8-17(27)9-7-16/h2-5,10-12,16-17,27H,6-9H2,1H3,(H,23,24)(H,25,26)/t16-,17-
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n/an/a 3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 3.15n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 3.51n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251985
PNG
(4-(4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC2CCOCC2)c1
Show InChI InChI=1S/C20H21FN4OS/c1-27-20-24-18(13-2-4-15(21)5-3-13)19(25-20)14-6-9-22-17(12-14)23-16-7-10-26-11-8-16/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,22,23)(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251981
PNG
(2-{4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imid...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(C)CO)c1
Show InChI InChI=1S/C18H19FN4OS/c1-11(10-24)21-15-9-13(7-8-20-15)17-16(22-18(23-17)25-2)12-3-5-14(19)6-4-12/h3-9,11,24H,10H2,1-2H3,(H,20,21)(H,22,23)
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n/an/a 6n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 9n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251972
PNG
(((R)-1-Cyclohexyl-ethyl)-{4-[4-(4-fluoro-phenyl)-2...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(N[C@H](C)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C23H27FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h8-16H,3-7H2,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251982
PNG
(2-{4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imid...)
Show SMILES CCC(CO)Nc1cc(ccn1)-c1nc(SC)[nH]c1-c1ccc(F)cc1
Show InChI InChI=1S/C19H21FN4OS/c1-3-15(11-25)22-16-10-13(8-9-21-16)18-17(23-19(24-18)26-2)12-4-6-14(20)7-5-12/h4-10,15,25H,3,11H2,1-2H3,(H,21,22)(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251921
PNG
(CHEMBL481749 | trans-4-{4-[2-Methylsulfanyl-4-(3-t...)
Show SMILES CSc1nc(c([nH]1)-c1cccc(c1)C(F)(F)F)-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:26.28,wD:23.24,(26.57,-40.06,;25.8,-38.72,;24.26,-38.72,;23.35,-39.96,;21.89,-39.48,;21.89,-37.94,;23.36,-37.47,;20.57,-37.16,;19.23,-37.92,;17.91,-37.15,;17.91,-35.6,;19.25,-34.84,;20.58,-35.62,;19.26,-33.3,;19.25,-31.76,;20.8,-33.3,;17.72,-33.31,;20.56,-40.24,;19.22,-39.47,;17.89,-40.24,;17.89,-41.78,;19.23,-42.55,;19.24,-44.09,;20.58,-44.86,;20.57,-46.4,;21.9,-47.16,;23.24,-46.39,;24.57,-47.16,;23.24,-44.85,;21.9,-44.08,;20.56,-41.78,)|
Show InChI InChI=1S/C22H23F3N4OS/c1-31-21-28-19(13-3-2-4-15(11-13)22(23,24)25)20(29-21)14-9-10-26-18(12-14)27-16-5-7-17(30)8-6-16/h2-4,9-12,16-17,30H,5-8H2,1H3,(H,26,27)(H,28,29)/t16-,17-
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n/an/a 11n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251978
PNG
((1,2-Dimethyl-propyl)-{4-[4-(4-fluoro-phenyl)-2-me...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(C)C(C)C)c1
Show InChI InChI=1S/C20H23FN4S/c1-12(2)13(3)23-17-11-15(9-10-22-17)19-18(24-20(25-19)26-4)14-5-7-16(21)8-6-14/h5-13H,1-4H3,(H,22,23)(H,24,25)
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n/an/a 11n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168761
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluorobiphenyl-4-yl)-3-...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C33H29ClFNO2/c1-21-28-17-24(25-11-15-27(29(35)18-25)23-7-5-4-6-8-23)12-16-30(28)36(20-22-9-13-26(34)14-10-22)31(21)19-33(2,3)32(37)38/h4-18H,19-20H2,1-3H3,(H,37,38)
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n/an/a 12n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 12.6n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251975
PNG
((cis/trans) -{4-[4-(4-Fluoro-phenyl)-2-methylsulfa...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC2CCCCC2C)c1
Show InChI InChI=1S/C22H25FN4S/c1-14-5-3-4-6-18(14)25-19-13-16(11-12-24-19)21-20(26-22(27-21)28-2)15-7-9-17(23)10-8-15/h7-14,18H,3-6H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252665
PNG
(CHEMBL493669 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(C)CCc2ccccc2)c1
Show InChI InChI=1S/C25H25FN4S/c1-17(8-9-18-6-4-3-5-7-18)28-22-16-20(14-15-27-22)24-23(29-25(30-24)31-2)19-10-12-21(26)13-11-19/h3-7,10-17H,8-9H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 13n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 14.5n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251984
PNG
(3-{4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imid...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NCCCO)c1
Show InChI InChI=1S/C18H19FN4OS/c1-25-18-22-16(12-3-5-14(19)6-4-12)17(23-18)13-7-9-21-15(11-13)20-8-2-10-24/h3-7,9,11,24H,2,8,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 15n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251924
PNG
(CHEMBL481751 | trans-{4-[4-(4-Fluoro-phenyl)-2-met...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(N[C@H]2CC[C@H](C)CC2)c1 |r,wU:20.21,wD:23.25,(2.16,-47.39,;1.39,-46.06,;-.15,-46.05,;-1.06,-47.29,;-2.52,-46.82,;-2.51,-45.27,;-1.05,-44.8,;-3.84,-44.5,;-3.83,-42.96,;-5.16,-42.18,;-6.5,-42.94,;-7.83,-42.16,;-6.5,-44.49,;-5.17,-45.26,;-3.85,-47.58,;-5.18,-46.81,;-6.52,-47.58,;-6.52,-49.12,;-5.17,-49.89,;-5.17,-51.43,;-3.83,-52.19,;-2.49,-51.42,;-1.16,-52.19,;-1.16,-53.73,;.18,-54.5,;-2.48,-54.5,;-3.81,-53.73,;-3.85,-49.11,)|
Show InChI InChI=1S/C22H25FN4S/c1-14-3-9-18(10-4-14)25-19-13-16(11-12-24-19)21-20(26-22(27-21)28-2)15-5-7-17(23)8-6-15/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)/t14-,18-
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n/an/a 15n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252664
PNG
(CHEMBL523880 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NCC(C)c2ccccc2)c1
Show InChI InChI=1S/C24H23FN4S/c1-16(17-6-4-3-5-7-17)15-27-21-14-19(12-13-26-21)23-22(28-24(29-23)30-2)18-8-10-20(25)11-9-18/h3-14,16H,15H2,1-2H3,(H,26,27)(H,28,29)
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n/an/a 17n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 17.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251974
PNG
(CHEMBL482086 | Cyclohexyl-{4-[4-(4-fluoro-phenyl)-...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC2CCCCC2)c1
Show InChI InChI=1S/C21H23FN4S/c1-27-21-25-19(14-7-9-16(22)10-8-14)20(26-21)15-11-12-23-18(13-15)24-17-5-3-2-4-6-17/h7-13,17H,2-6H2,1H3,(H,23,24)(H,25,26)
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n/an/a 20n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251927
PNG
((1,5-Dimethyl-hexyl)-{4-[4-(4-fluoro-phenyl)-2-met...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(C)CCCC(C)C)c1
Show InChI InChI=1S/C23H29FN4S/c1-15(2)6-5-7-16(3)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-4)17-8-10-19(24)11-9-17/h8-16H,5-7H2,1-4H3,(H,25,26)(H,27,28)
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n/an/a 20n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251925
PNG
((cis/trans)-{4-[4-(4-Fluoro-phenyl)-2-methylsulfan...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC2CCC(C)CC2)c1 |(14.72,-46.89,;13.96,-45.56,;12.42,-45.55,;11.51,-46.79,;10.04,-46.31,;10.05,-44.77,;11.51,-44.3,;8.72,-44,;8.73,-42.45,;7.41,-41.68,;6.07,-42.44,;4.74,-41.66,;6.06,-43.99,;7.39,-44.76,;8.71,-47.08,;7.38,-46.31,;6.05,-47.07,;6.05,-48.62,;7.39,-49.39,;7.4,-50.93,;8.73,-51.69,;8.75,-53.23,;10.08,-54,;11.4,-53.23,;12.74,-54,;11.41,-51.69,;10.07,-50.92,;8.72,-48.61,)|
Show InChI InChI=1S/C22H25FN4S/c1-14-3-9-18(10-4-14)25-19-13-16(11-12-24-19)21-20(26-22(27-21)28-2)15-5-7-17(23)8-6-15/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 20n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251929
PNG
(1-{4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imid...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NCC(C)O)c1
Show InChI InChI=1S/C18H19FN4OS/c1-11(24)10-21-15-9-13(7-8-20-15)17-16(22-18(23-17)25-2)12-3-5-14(19)6-4-12/h3-9,11,24H,10H2,1-2H3,(H,20,21)(H,22,23)
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n/an/a 21n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251912
PNG
(CHEMBL519617 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NCCc2cccs2)c1
Show InChI InChI=1S/C21H19FN4S2/c1-27-21-25-19(14-4-6-16(22)7-5-14)20(26-21)15-8-10-23-18(13-15)24-11-9-17-3-2-12-28-17/h2-8,10,12-13H,9,11H2,1H3,(H,23,24)(H,25,26)
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n/an/a 23n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251926
PNG
(CHEMBL481919 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CCC(C)CNc1cc(ccn1)-c1nc(SC)[nH]c1-c1ccc(F)cc1
Show InChI InChI=1S/C20H23FN4S/c1-4-13(2)12-23-17-11-15(9-10-22-17)19-18(24-20(25-19)26-3)14-5-7-16(21)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,22,23)(H,24,25)
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n/an/a 23n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 26n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Binding affinity to FLAP


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251980
PNG
((1,3-Dimethyl-butyl)-{4-[4-(4-fluoro-phenyl)-2-met...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(C)CC(C)C)c1
Show InChI InChI=1S/C21H25FN4S/c1-13(2)11-14(3)24-18-12-16(9-10-23-18)20-19(25-21(26-20)27-4)15-5-7-17(22)8-6-15/h5-10,12-14H,11H2,1-4H3,(H,23,24)(H,25,26)
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n/an/a 26n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252617
PNG
(CHEMBL494871 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC2CCc3ccccc23)c1
Show InChI InChI=1S/C24H21FN4S/c1-30-24-28-22(16-6-9-18(25)10-7-16)23(29-24)17-12-13-26-21(14-17)27-20-11-8-15-4-2-3-5-19(15)20/h2-7,9-10,12-14,20H,8,11H2,1H3,(H,26,27)(H,28,29)
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n/an/a 28n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 30.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251923
PNG
(CHEMBL481750 | cis-{4-[4-(4-Fluoro-phenyl)-2-methy...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(N[C@@H]2CC[C@H](C)CC2)c1 |r,wU:20.21,23.25,(43.41,-32.21,;42.64,-30.87,;41.1,-30.87,;40.19,-32.11,;38.73,-31.63,;38.73,-30.09,;40.2,-29.62,;37.4,-29.32,;37.42,-27.77,;36.09,-26.99,;34.75,-27.76,;33.42,-26.98,;34.74,-29.3,;36.07,-30.08,;37.4,-32.4,;36.06,-31.62,;34.73,-32.39,;34.73,-33.93,;36.07,-34.7,;36.08,-36.24,;37.42,-37.02,;37.44,-38.55,;38.77,-39.32,;40.1,-38.55,;41.43,-39.32,;40.1,-37.01,;38.76,-36.24,;37.4,-33.93,)|
Show InChI InChI=1S/C22H25FN4S/c1-14-3-9-18(10-4-14)25-19-13-16(11-12-24-19)21-20(26-22(27-21)28-2)15-5-7-17(23)8-6-15/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)/t14-,18+
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n/an/a 31n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251935
PNG
(4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imidazo...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(Oc2ccc(C)cc2)c1
Show InChI InChI=1S/C22H18FN3OS/c1-14-3-9-18(10-4-14)27-19-13-16(11-12-24-19)21-20(25-22(26-21)28-2)15-5-7-17(23)8-6-15/h3-13H,1-2H3,(H,25,26)
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n/an/a 33n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251919
PNG
((1,2-Dimethyl-propyl)-{4-[2-methylsulfanyl-4-(3-tr...)
Show SMILES CSc1nc(c([nH]1)-c1cccc(c1)C(F)(F)F)-c1ccnc(NC(C)C(C)C)c1
Show InChI InChI=1S/C21H23F3N4S/c1-12(2)13(3)26-17-11-15(8-9-25-17)19-18(27-20(28-19)29-4)14-6-5-7-16(10-14)21(22,23)24/h5-13H,1-4H3,(H,25,26)(H,27,28)
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n/an/a 34n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251983
PNG
(2-{4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imid...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NC(CO)C(C)C)c1
Show InChI InChI=1S/C20H23FN4OS/c1-12(2)16(11-26)23-17-10-14(8-9-22-17)19-18(24-20(25-19)27-3)13-4-6-15(21)7-5-13/h4-10,12,16,26H,11H2,1-3H3,(H,22,23)(H,24,25)
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n/an/a 34n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251930
PNG
(CHEMBL480952 | {4-[4-(4-Fluoro-phenyl)-2-methylsul...)
Show SMILES CSc1nc(c([nH]1)-c1ccc(F)cc1)-c1ccnc(NCC2CCCO2)c1
Show InChI InChI=1S/C20H21FN4OS/c1-27-20-24-18(13-4-6-15(21)7-5-13)19(25-20)14-8-9-22-17(11-14)23-12-16-3-2-10-26-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,23)(H,24,25)
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n/an/a 35n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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US Patent
n/an/a 35.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50251918
PNG
(((R)-1-Cyclohexyl-ethyl)-{4-[2-methylsulfanyl-4-(3...)
Show SMILES CSc1nc(c([nH]1)-c1cccc(c1)C(F)(F)F)-c1ccnc(N[C@H](C)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C24H27F3N4S/c1-15(16-7-4-3-5-8-16)29-20-14-18(11-12-28-20)22-21(30-23(31-22)32-2)17-9-6-10-19(13-17)24(25,26)27/h6,9-16H,3-5,7-8H2,1-2H3,(H,28,29)(H,30,31)/t15-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
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