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Compile Data Set for Download or QSAR

Found 62 hits from Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254841
PNG
(US9487554, 28)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cnnc(C)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H33N3O3/c1-17-14-20(16-29-30-17)24-8-9-25-23-7-4-18-15-19(27(34)31(3)13-11-26(32)33)5-6-21(18)22(23)10-12-28(24,25)2/h5-6,8,14-16,22-23,25H,4,7,9-13H2,1-3H3,(H,32,33)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254826
PNG
(US9487554, 13)
Show SMILES C[C@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.800n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254825
PNG
(US9487554, 12)
Show SMILES C[C@@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22+,23+,25-,28+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254815
PNG
(US9487554, 2)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254815
PNG
(US9487554, 2)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254814
PNG
(US9487554, 1)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCOCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254825
PNG
(US9487554, 12)
Show SMILES C[C@@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22+,23+,25-,28+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.70n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254826
PNG
(US9487554, 13)
Show SMILES C[C@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254824
PNG
(US9487554, 11)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N[C@@H]3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24+,26+,27-,30-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254814
PNG
(US9487554, 1)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCOCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254836
PNG
(US9487554, 23)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC[C@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-29-11-10-22-21-6-5-18(27(33)32-12-2-3-26(32)28(34)35)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-31-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H,34,35)/t22-,23-,25+,26+,29-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254824
PNG
(US9487554, 11)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N[C@@H]3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24+,26+,27-,30-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 2.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254842
PNG
(US9487554, 29)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H32N2O3/c1-28-13-11-22-21-7-6-19(27(33)30(2)15-12-26(31)32)16-18(21)5-8-23(22)25(28)10-9-24(28)20-4-3-14-29-17-20/h3-4,6-7,9,14,16-17,22-23,25H,5,8,10-13,15H2,1-2H3,(H,31,32)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 2.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254818
PNG
(US9487554, 5)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 3.60n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254835
PNG
(US9487554, 22)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(c4)C(F)(F)F)[C@@H]3CCc2c1
Show InChI InChI=1S/C29H31F3N2O3/c1-28-11-9-22-21-5-4-18(27(37)34(2)12-10-26(35)36)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(16-33-15-19)29(30,31)32/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,35,36)/t22-,23-,25+,28-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 4.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254818
PNG
(US9487554, 5)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 4.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254829
PNG
(US9487554, 16)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)N(C)CCC(O)=O
Show InChI InChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1
PDB

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PC sid
UniChem
n/an/a 4.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254823
PNG
(US9487554, 10)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
PDB

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UniChem
n/an/a 4.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254837
PNG
(US9487554, 24)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-29-11-10-22-21-6-5-18(27(33)32-12-2-3-26(32)28(34)35)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-31-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H,34,35)/t22-,23-,25+,26-,29-/m1/s1
PDB

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UniChem
n/an/a 5.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254821
PNG
(US9487554, 8)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1
PDB

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PC sid
UniChem
n/an/a 6.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254828
PNG
(US9487554, 15)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1
PDB

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UniChem
n/an/a 6.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254829
PNG
(US9487554, 16)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)N(C)CCC(O)=O
Show InChI InChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1
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UniChem
n/an/a 6.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254828
PNG
(US9487554, 15)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1
PDB

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UniChem
n/an/a 7.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254843
PNG
(US9487554, 30)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1
PDB

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UniChem
n/an/a 7.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254823
PNG
(US9487554, 10)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
PDB

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UniChem
n/an/a 7.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254818
PNG
(US9487554, 5)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1
PDB

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UniChem
n/an/a 8n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254822
PNG
(US9487554, 9)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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PC sid
UniChem
n/an/a 8.30n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254820
PNG
(US9487554, 7)
Show SMILES CC(C)(NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
PDB

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UniChem
n/an/a 8.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254821
PNG
(US9487554, 8)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1
PDB

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UniChem
n/an/a 8.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254834
PNG
(US9487554, 21)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(c1)C(F)(F)F
Show InChI InChI=1S/C28H29F3N2O3/c1-27-10-8-21-20-4-3-17(26(36)33-11-9-25(34)35)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(15-32-14-18)28(29,30)31/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,33,36)(H,34,35)/t21-,22-,24+,27-/m1/s1
PDB

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UniChem
n/an/a 8.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254822
PNG
(US9487554, 9)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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UniChem
n/an/a 8.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254822
PNG
(US9487554, 9)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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UniChem
n/an/a 8.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254817
PNG
(US9487554, 4)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
PDB

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UniChem
n/an/a 8.90n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254818
PNG
(US9487554, 5)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1
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PC sid
UniChem
n/an/a 9.10n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254816
PNG
(US9487554, 3)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1
PDB

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PC sid
UniChem
n/an/a 9.20n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254820
PNG
(US9487554, 7)
Show SMILES CC(C)(NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
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UniChem
n/an/a 9.60n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254827
PNG
(US9487554, 14)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCC(C)(C)C(O)=O
Show InChI InChI=1S/C30H36N2O4/c1-29(2,28(34)35)17-32-27(33)19-6-7-22-18(13-19)5-8-24-23(22)11-12-30(3)25(9-10-26(24)30)20-14-21(36-4)16-31-15-20/h6-7,9,13-16,23-24,26H,5,8,10-12,17H2,1-4H3,(H,32,33)(H,34,35)/t23-,24-,26+,30-/m1/s1
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UniChem
n/an/a 9.80n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254816
PNG
(US9487554, 3)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1
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n/an/a 10.2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254839
PNG
(US9487554, 26)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H]([C@@H](O)C=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254843
PNG
(US9487554, 30)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1
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n/an/a 11.2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254817
PNG
(US9487554, 4)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
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UniChem
n/an/a 13.9n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254839
PNG
(US9487554, 26)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H]([C@@H](O)C=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1
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n/an/a 16.6n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254838
PNG
(US9487554, 25)
Show SMILES C[C@]12C[C@H](F)[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C28H30F2N2O3/c1-28-13-24(30)26-20-6-5-17(27(35)32-10-2-3-25(33)34)11-16(20)4-7-21(26)23(28)9-8-22(28)18-12-19(29)15-31-14-18/h5-6,8,11-12,14-15,21,23-24,26H,2-4,7,9-10,13H2,1H3,(H,32,35)(H,33,34)/t21-,23-,24-,26+,28+/m0/s1
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n/an/a 16.8n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254832
PNG
(US9487554, 19)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncnc4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31N3O3/c1-27-11-9-21-20-5-4-18(26(33)30(2)12-10-25(31)32)13-17(20)3-6-22(21)24(27)8-7-23(27)19-14-28-16-29-15-19/h4-5,7,13-16,21-22,24H,3,6,8-12H2,1-2H3,(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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n/an/a 17.8n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254827
PNG
(US9487554, 14)
Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCC(C)(C)C(O)=O
Show InChI InChI=1S/C30H36N2O4/c1-29(2,28(34)35)17-32-27(33)19-6-7-22-18(13-19)5-8-24-23(22)11-12-30(3)25(9-10-26(24)30)20-14-21(36-4)16-31-15-20/h6-7,9,13-16,23-24,26H,5,8,10-12,17H2,1-4H3,(H,32,33)(H,34,35)/t23-,24-,26+,30-/m1/s1
PDB

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n/an/a 17.9n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254819
PNG
(US9487554, 6)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C30H33FN2O3/c1-30-11-8-24-23-4-3-20(28(34)33-12-9-18(10-13-33)29(35)36)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(31)17-32-16-21/h3-4,6,14-18,24-25,27H,2,5,7-13H2,1H3,(H,35,36)/t24-,25-,27+,30-/m1/s1
PDB

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n/an/a 21n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254819
PNG
(US9487554, 6)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C30H33FN2O3/c1-30-11-8-24-23-4-3-20(28(34)33-12-9-18(10-13-33)29(35)36)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(31)17-32-16-21/h3-4,6,14-18,24-25,27H,2,5,7-13H2,1H3,(H,35,36)/t24-,25-,27+,30-/m1/s1
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n/an/a 21.1n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254831
PNG
(US9487554, 18)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncnc1
Show InChI InChI=1S/C27H31N3O3/c1-27-11-10-21-20-6-5-18(26(33)30-12-2-3-25(31)32)13-17(20)4-7-22(21)24(27)9-8-23(27)19-14-28-16-29-15-19/h5-6,8,13-16,21-22,24H,2-4,7,9-12H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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n/an/a 23.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254840
PNG
(US9487554, 27)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H]([C@H](O)C=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24-,26-,28-/m1/s1
PDB

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UniChem
n/an/a 24.2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM254832
PNG
(US9487554, 19)
Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncnc4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31N3O3/c1-27-11-9-21-20-5-4-18(26(33)30(2)12-10-25(31)32)13-17(20)3-6-22(21)24(27)8-7-23(27)19-14-28-16-29-15-19/h4-5,7,13-16,21-22,24H,3,6,8-12H2,1-2H3,(H,31,32)/t21-,22-,24+,27-/m1/s1
PDB

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PC cid
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n/an/a 26.7n/an/an/an/an/an/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
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