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Compile Data Set for Download or QSAR

Found 2670 hits with Last Name = 'rottmann' and Initial = 'a'   
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
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)
PDB
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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))
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))
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
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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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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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))
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)
PDB
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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))
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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n/an/a 0.900n/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))
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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n/an/a 0.900n/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))
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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n/an/a 0.900n/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))
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)
PDB
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n/an/a 0.900n/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))
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)
PDB
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n/an/a 0.900n/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))
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)
PDB
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n/an/a 0.900n/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))
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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n/an/a 1n/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))
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
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC2CCOCC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bayer Aktiengesellschaft

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10202369 (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)
PDB
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n/an/a 1n/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))
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
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC2CCOCC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1
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Bayer Aktiengesellschaft

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10183937 (2019)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC2CCOCC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1
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BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10174016 (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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM313820
PNG
(US10167293, Example 13)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C16H19N5O3S/c1-11-3-2-4-14(7-11)25(23,24)21-12-5-6-13(21)10-20(9-12)16(22)15-8-17-19-18-15/h2-4,7-8,12-13H,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))
BDBM313814
PNG
(US10167293, Example 7)
Show SMILES Clc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16ClN5O3S/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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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))
BDBM313810
PNG
(US10167293, Example 3 | {8-[(3,5-difluorophenyl)su...)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]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)
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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))
BDBM313864
PNG
(US10167293, Example 56)
Show SMILES Clc1cc(Cl)c(c(Cl)c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H14Cl3N5O3S/c16-8-3-11(17)14(12(18)4-8)27(25,26)23-9-1-2-10(23)7-22(6-9)15(24)13-5-19-21-20-13/h3-5,9-10H,1-2,6-7H2,(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))
BDBM313853
PNG
(US10167293, Example 45)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C18H23N5O3S/c1-11-6-12(2)17(13(3)7-11)27(25,26)23-14-4-5-15(23)10-22(9-14)18(24)16-8-19-21-20-16/h6-8,14-15H,4-5,9-10H2,1-3H3,(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))
BDBM313870
PNG
(US10167293, Example 61)
Show SMILES Fc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H15ClFN5O3S/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))
BDBM313822
PNG
(US10167293, Example 15)
Show SMILES Fc1ccccc1S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16FN5O3S/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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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))
BDBM313829
PNG
(US10167293, Example 22)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16ClN5O3S/c16-10-1-5-13(6-2-10)25(23,24)21-11-3-4-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-2,5-7,11-12H,3-4,8-9H2,(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))
BDBM313846
PNG
(US10167293, Example 38)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1C2CCC1CN(C2)C(=O)c1cnn[nH]1
Show InChI InChI=1S/C15H16BrN5O3S/c16-10-1-5-13(6-2-10)25(23,24)21-11-3-4-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-2,5-7,11-12H,3-4,8-9H2,(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
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