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Compile Data Set for Download or QSAR

Found 824 hits of ic50 data for polymerid = 1799   
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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US Patent
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))
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))
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))
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))
BDBM50438582
PNG
(CHEMBL2413849)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1
Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3
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PubMed
n/an/a 0.340n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)


Article DOI: 10.1016/j.bmc.2013.06.025
BindingDB Entry DOI: 10.7270/Q2GF0VXW
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313879
PNG
(US10167293, Example 70)
Show SMILES Fc1ccc(Cl)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/c16-12-4-1-9(17)5-14(12)26(24,25)22-10-2-3-11(22)8-21(7-10)15(23)13-6-18-20-19-13/h1,4-6,10-11H,2-3,7-8H2,(H,18,19,20)
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n/an/a 0.5n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313874
PNG
(US10167293, Example 65)
Show SMILES Cc1ccc(Br)cc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H18BrN5O3S/c1-10-2-3-11(17)6-15(10)26(24,25)22-12-4-5-13(22)9-21(8-12)16(23)14-7-18-20-19-14/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,18,19,20)
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n/an/a 0.5n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313838
PNG
(US10167293, Example 31)
Show SMILES Brc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16BrN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)
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n/an/a 0.5n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313878
PNG
(US10167293, Example 69)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1cccc2CCOc12)c1cnn[nH]1
Show InChI InChI=1S/C17H19N5O4S/c23-17(14-8-18-20-19-14)21-9-12-4-5-13(10-21)22(12)27(24,25)15-3-1-2-11-6-7-26-16(11)15/h1-3,8,12-13H,4-7,9-10H2,(H,18,19,20)
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n/an/a 0.600n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313837
PNG
(US10167293, Example 30)
Show SMILES Clc1ccc(Cl)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15Cl2N5O3S/c16-9-1-4-12(17)14(5-9)26(24,25)22-10-2-3-11(22)8-21(7-10)15(23)13-6-18-20-19-13/h1,4-6,10-11H,2-3,7-8H2,(H,18,19,20)
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n/an/a 0.600n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313839
PNG
(US10167293, Example 32)
Show SMILES Brc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16BrN5O3S/c16-12-3-1-2-4-14(12)25(23,24)21-10-5-6-11(21)9-20(8-10)15(22)13-7-17-19-18-13/h1-4,7,10-11H,5-6,8-9H2,(H,17,18,19)
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n/an/a 0.700n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313884
PNG
(US10167293, Example 75 | sodium 5-({8-[(3,5-difluo...)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[n-]1
Show InChI InChI=1S/C15H15F2N5O3S/c16-9-3-10(17)5-13(4-9)26(24,25)22-11-1-2-12(22)8-21(7-11)15(23)14-6-18-20-19-14/h3-6,11-12H,1-2,7-8H2,(H,18,19,20,23)/p-1
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n/an/a 0.700n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313880
PNG
(US10167293, Example 71)
Show SMILES Fc1cccc(c1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/c16-14-11(17)2-1-3-13(14)26(24,25)22-9-4-5-10(22)8-21(7-9)15(23)12-6-18-20-19-12/h1-3,6,9-10H,4-5,7-8H2,(H,18,19,20)
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n/an/a 0.800n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313861
PNG
(US10167293, Example 53)
Show SMILES Clc1cccc(c1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15Cl2N5O3S/c16-11-2-1-3-13(14(11)17)26(24,25)22-9-4-5-10(22)8-21(7-9)15(23)12-6-18-20-19-12/h1-3,6,9-10H,4-5,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313859
PNG
(US10167293, Example 51)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H18ClN5O3S/c1-10-3-2-4-13(17)15(10)26(24,25)22-11-5-6-12(22)9-21(8-11)16(23)14-7-18-20-19-14/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313836
PNG
(US10167293, Example 29)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H16F3N5O3S/c17-16(18,19)10-2-1-3-13(6-10)28(26,27)24-11-4-5-12(24)9-23(8-11)15(25)14-7-20-22-21-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,20,21,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313875
PNG
(US10167293, Example 66)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1ccc2OCOc2c1)c1cnn[nH]1
Show InChI InChI=1S/C16H17N5O5S/c22-16(13-6-17-19-18-13)20-7-10-1-2-11(8-20)21(10)27(23,24)12-3-4-14-15(5-12)26-9-25-14/h3-6,10-11H,1-2,7-9H2,(H,17,18,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313834
PNG
(US10167293, Example 27)
Show SMILES Fc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/c16-11-2-1-3-13(14(11)17)26(24,25)22-9-4-5-10(22)8-21(7-9)15(23)12-6-18-20-19-12/h1-3,6,9-10H,4-5,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313816
PNG
(US10167293, Example 9)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
Show InChI InChI=1S/C15H15Cl2N5O3S/c16-9-3-10(17)5-13(4-9)26(24,25)22-11-1-2-12(22)8-21(7-11)15(23)14-6-18-20-19-14/h3-6,11-12H,1-2,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313858
PNG
(US10167293, Example 50)
Show SMILES Fc1ccc(c(Cl)c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/c16-12-5-9(17)1-4-14(12)26(24,25)22-10-2-3-11(22)8-21(7-10)15(23)13-6-18-20-19-13/h1,4-6,10-11H,2-3,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313854
PNG
(US10167293, Example 46)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16N6O5S/c22-15(12-7-16-18-17-12)19-8-10-5-6-11(9-19)20(10)27(25,26)14-4-2-1-3-13(14)21(23)24/h1-4,7,10-11H,5-6,8-9H2,(H,16,17,18)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

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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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 C3


(Homo sapiens (Human))
BDBM313825
PNG
(US10167293, Example 18)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C17H21N5O3S/c1-11-5-12(2)7-15(6-11)26(24,25)22-13-3-4-14(22)10-21(9-13)17(23)16-8-18-20-19-16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313809
PNG
(1H-1,2,3-triazol-4-yl[8-{[2-(trifluoromethyl)pheny...)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
Show InChI InChI=1S/C16H16F3N5O3S/c17-16(18,19)12-3-1-2-4-14(12)28(26,27)24-10-5-6-11(24)9-23(8-10)15(25)13-7-20-22-21-13/h1-4,7,10-11H,5-6,8-9H2,(H,20,21,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313876
PNG
(US10167293, Example 67)
Show SMILES COc1cc(C)ccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C17H21N5O4S/c1-11-3-6-16(15(7-11)26-2)27(24,25)22-12-4-5-13(22)10-21(9-12)17(23)14-8-18-20-19-14/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313827
PNG
(US10167293, Example 20)
Show SMILES COc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H19N5O4S/c1-25-13-3-2-4-14(7-13)26(23,24)21-11-5-6-12(21)10-20(9-11)16(22)15-8-17-19-18-15/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,17,18,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313856
PNG
(US10167293, Example 48)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15Cl2N5O3S/c16-12-4-3-11(5-13(12)17)26(24,25)22-9-1-2-10(22)8-21(7-9)15(23)14-6-18-20-19-14/h3-6,9-10H,1-2,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313826
PNG
(US10167293, Example 19)
Show SMILES Cc1ccc(C)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C17H21N5O3S/c1-11-3-4-12(2)16(7-11)26(24,25)22-13-5-6-14(22)10-21(9-13)17(23)15-8-18-20-19-15/h3-4,7-8,13-14H,5-6,9-10H2,1-2H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313850
PNG
(US10167293, Example 42)
Show SMILES FC(F)(F)Oc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H16F3N5O4S/c17-16(18,19)28-13-3-1-2-4-14(13)29(26,27)24-10-5-6-11(24)9-23(8-10)15(25)12-7-20-22-21-12/h1-4,7,10-11H,5-6,8-9H2,(H,20,21,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313885
PNG
(US10167293, Example 76 | sodium 5-({8-[(3-fluoroph...)
Show SMILES Fc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[n-]1
Show InChI InChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19,22)/p-1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313881
PNG
(US10167293, Example 72)
Show SMILES COc1cc(F)ccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H18FN5O4S/c1-26-14-6-10(17)2-5-15(14)27(24,25)22-11-3-4-12(22)9-21(8-11)16(23)13-7-18-20-19-13/h2,5-7,11-12H,3-4,8-9H2,1H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313833
PNG
(US10167293, Example 26)
Show SMILES Cc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H18ClN5O3S/c1-10-13(17)3-2-4-15(10)26(24,25)22-11-5-6-12(22)9-21(8-11)16(23)14-7-18-20-19-14/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313818
PNG
(US10167293, Example 11)
Show SMILES Clc1ccc(s1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
Show InChI InChI=1S/C13H14ClN5O3S2/c14-11-3-4-12(23-11)24(21,22)19-8-1-2-9(19)7-18(6-8)13(20)10-5-15-17-16-10/h3-5,8-9H,1-2,6-7H2,(H,15,16,17)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313819
PNG
(US10167293, Example 12)
Show SMILES Fc1ccc(F)c(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
Show InChI InChI=1S/C15H15F2N5O3S/c16-9-1-4-12(17)14(5-9)26(24,25)22-10-2-3-11(22)8-21(7-10)15(23)13-6-18-20-19-13/h1,4-6,10-11H,2-3,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313835
PNG
(US10167293, Example 28)
Show SMILES Fc1ccc(cc1Cl)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/c16-12-5-11(3-4-13(12)17)26(24,25)22-9-1-2-10(22)8-21(7-9)15(23)14-6-18-20-19-14/h3-6,9-10H,1-2,7-8H2,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313811
PNG
(US10167293, Example 4 | {8-[(3-fluorophenyl)sulfon...)
Show SMILES Fc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313812
PNG
(US10167293, Example 5)
Show SMILES Clc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16ClN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313866
PNG
(US10167293, Example 58)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1ccc2nsnc2c1)c1cnn[nH]1
Show InChI InChI=1S/C15H15N7O3S2/c23-15(14-6-16-20-17-14)21-7-9-1-2-10(8-21)22(9)27(24,25)11-3-4-12-13(5-11)19-26-18-12/h3-6,9-10H,1-2,7-8H2,(H,16,17,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313857
PNG
(US10167293, Example 49)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C17H21N5O3S/c1-2-12-3-7-15(8-4-12)26(24,25)22-13-5-6-14(22)11-21(10-13)17(23)16-9-18-20-19-16/h3-4,7-9,13-14H,2,5-6,10-11H2,1H3,(H,18,19,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313862
PNG
(US10167293, Example 54)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1cccc2NSNc12)c1cnn[nH]1
Show InChI InChI=1S/C15H17N7O3S2/c23-15(12-6-16-20-17-12)21-7-9-4-5-10(8-21)22(9)27(24,25)13-3-1-2-11-14(13)19-26-18-11/h1-3,6,9-10,18-19H,4-5,7-8H2,(H,16,17,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313877
PNG
(US10167293, Example 68)
Show SMILES Clc1cccc(c1C#N)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H15ClN6O3S/c17-13-2-1-3-15(12(13)6-18)27(25,26)23-10-4-5-11(23)9-22(8-10)16(24)14-7-19-21-20-14/h1-3,7,10-11H,4-5,8-9H2,(H,19,20,21)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313873
PNG
(US10167293, Example 64)
Show SMILES COc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H19N5O4S/c1-25-14-4-2-3-5-15(14)26(23,24)21-11-6-7-12(21)10-20(9-11)16(22)13-8-17-19-18-13/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,17,18,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313847
PNG
(US10167293, Example 39)
Show SMILES O=C(N1CC2CCC(C1)N2S(=O)(=O)c1cccc2ccccc12)c1cnn[nH]1
Show InChI InChI=1S/C19H19N5O3S/c25-19(17-10-20-22-21-17)23-11-14-8-9-15(12-23)24(14)28(26,27)18-7-3-5-13-4-1-2-6-16(13)18/h1-7,10,14-15H,8-9,11-12H2,(H,20,21,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313815
PNG
(US10167293, Example 8)
Show SMILES FS(F)(F)(F)(F)c1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1c[nH]nn1
Show InChI InChI=1S/C15H16F5N5O3S2/c16-30(17,18,19,20)13-3-1-2-12(6-13)29(27,28)25-10-4-5-11(25)9-24(8-10)15(26)14-7-21-23-22-14/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The enzyme used was recombinant human AKR1C3 (Aldo-keto reductase family 1 member C3; GenBank Accession No. NM_003739). This was expressed in E. coli...


US Patent US10167293 (2019)

More data for this
Ligand-Target Pair
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