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Found 293 hits with Last Name = 'barak' and Initial = 'n'   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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8n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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28n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283170
PNG
(N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)
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PC sid
UniChem
Article
US Patent
n/an/a 0n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283136
PNG
(N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...)
Show SMILES CC(C)(O)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-22(2,34)19(33)30-17-10-32(31-18(17)12-6-7-15(23)16(24)8-12)21(28-11-27)29-13-4-3-5-14(9-13)35-20(25)26/h3-9,17,20,34H,10H2,1-2H3,(H,28,29)(H,30,33)
PDB

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PC sid
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Article
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n/an/a 0n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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UniChem
US Patent
n/an/a 0.5n/an/an/an/a7.0n/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))
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=1/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-/s2
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/a7.0n/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))
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=1/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+/s2
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PC sid
UniChem
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n/an/a 1.20n/an/an/an/a7.0n/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))
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=1/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-/s2
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PC sid
UniChem
US Patent
n/an/a 1.30n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

UniProtKB/SwissProt

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US Patent
n/an/a 1.40n/an/an/an/a7.0n/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))
BDBM258453
PNG
(US9512169, 7)
Show SMILES Cc1cc(cnn1)C1=CC[C@H]2[C@@H]3CCc4cc(OCC(O)=O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1/C25H28N2O3/c1-15-11-17(13-26-27-15)22-7-8-23-21-5-3-16-12-18(30-14-24(28)29)4-6-19(16)20(21)9-10-25(22,23)2/h4,6-7,11-13,20-21,23H,3,5,8-10,14H2,1-2H3,(H,28,29)/t20-,21-,23+,25-/s2
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n/an/a 1.40n/an/an/an/a7.022



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...


US Patent US9512169 (2016)


BindingDB Entry DOI: 10.7270/Q24B3081
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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US Patent
n/an/a 1.40n/an/an/an/a7.0n/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))
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=1/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+/s2
PDB

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UniChem
US Patent
n/an/a 1.70n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

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UniChem
US Patent
n/an/a 1.80n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

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UniChem
US Patent
n/an/a 1.80n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

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UniChem
US Patent
n/an/a 1.90n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/a7.0n/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))
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=1/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-/s2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.20n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 2.5n/an/an/an/a7.0n/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))
BDBM258457
PNG
(US9512169, 11)
Show SMILES CCC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1/C27H30FNO3/c1-3-25(26(30)31)32-19-5-7-20-16(13-19)4-6-22-21(20)10-11-27(2)23(8-9-24(22)27)17-12-18(28)15-29-14-17/h5,7-8,12-15,21-22,24-25H,3-4,6,9-11H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/s2
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n/an/a 2.5n/an/an/an/a7.022



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...


US Patent US9512169 (2016)


BindingDB Entry DOI: 10.7270/Q24B3081
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283143
PNG
((2R)—N-[1-{N′-cyano-N-[3-(difluorometho...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)O
Show InChI InChI=1/C23H22Cl2F2N6O3/c1-3-32(21(35)13(2)34)19-11-33(31-20(19)14-7-8-17(24)18(25)9-14)23(29-12-28)30-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22,34H,3,11H2,1-2H3,(H,29,30)/t13-,19?/s2
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n/an/a 2.64n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human))
BDBM258456
PNG
(US9512169, 10)
Show SMILES CC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1/C26H28FNO3/c1-15(25(29)30)31-19-4-6-20-16(12-19)3-5-22-21(20)9-10-26(2)23(7-8-24(22)26)17-11-18(27)14-28-13-17/h4,6-7,11-15,21-22,24H,3,5,8-10H2,1-2H3,(H,29,30)/t15?,21-,22-,24+,26-/s2
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n/an/a 2.70n/an/an/an/a7.022



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...


US Patent US9512169 (2016)


BindingDB Entry DOI: 10.7270/Q24B3081
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human))
BDBM258459
PNG
(US9512169, 13)
Show SMILES CC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1/C26H29NO3/c1-16(25(28)29)30-19-6-8-20-17(14-19)5-7-22-21(20)11-12-26(2)23(9-10-24(22)26)18-4-3-13-27-15-18/h3-4,6,8-9,13-16,21-22,24H,5,7,10-12H2,1-2H3,(H,28,29)/t16?,21-,22-,24+,26-/s2
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n/an/a 2.80n/an/an/an/a7.022



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...


US Patent US9512169 (2016)


BindingDB Entry DOI: 10.7270/Q24B3081
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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n/an/a 3.60n/an/an/an/a7.0n/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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264504
PNG
(N?[(S)-2,3-dihydroxypropyl]-17-(5-fluoropyridin-3-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NC[C@H](O)CO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C27H31FN2O3/c1-27-9-8-22-21-4-3-17(26(33)30-14-20(32)15-31)10-16(21)2-5-23(22)25(27)7-6-24(27)18-11-19(28)13-29-12-18/h3-4,6,10-13,20,22-23,25,31-32H,2,5,7-9,14-15H2,1H3,(H,30,33)/t20-,22+,23+,25-,27+/s2
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264509
PNG
(17-(5-fluoropyridin-3-yl)-N?[(R)-2-hydroxypropyl]o...)
Show SMILES C[C@@H](O)CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C27H31FN2O2/c1-16(31)13-30-26(32)18-4-5-21-17(11-18)3-6-23-22(21)9-10-27(2)24(7-8-25(23)27)19-12-20(28)15-29-14-19/h4-5,7,11-12,14-16,22-23,25,31H,3,6,8-10,13H2,1-2H3,(H,30,32)/t16-,22-,23-,25+,27-/s2
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264475
PNG
(17-oxooestra-1,3,5(10)-triene-3,11a-diyl diacetate...)
Show SMILES CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)[C@@H]2CCc3cc(OC(C)=O)ccc3[C@@H]12
Show InChI InChI=1/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-17-18-8-9-20(25)22(18,3)11-19(21(16)17)27-13(2)24/h5,7,10,17-19,21H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,21+,22-/s2
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(Homo sapiens (Human))
BDBM258458
PNG
(US9512169, 12)
Show SMILES COCC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O
Show InChI InChI=1/C27H30FNO4/c1-27-10-9-21-20-6-4-19(33-25(15-32-2)26(30)31)12-16(20)3-5-22(21)24(27)8-7-23(27)17-11-18(28)14-29-13-17/h4,6-7,11-14,21-22,24-25H,3,5,8-10,15H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/s2
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n/an/a 4n/an/an/an/a7.022



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...


US Patent US9512169 (2016)


BindingDB Entry DOI: 10.7270/Q24B3081
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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n/an/a 4.20n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 4.30n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 4.40n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 4.90n/an/an/an/a7.0n/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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264498
PNG
(17-(5-fluoropyridin-3-yl)-N-[3-(methylamino)-3-oxo...)
Show SMILES CNC(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C28H32FN3O2/c1-28-11-9-22-21-5-4-18(27(34)32-12-10-26(33)30-2)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-31-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,32,34)/t22-,23-,25+,28-/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264508
PNG
(17-(5-fluoropyridin-3-yl)-N-[2-(methylsulphinyl)et...)
Show SMILES CS(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C27H31FN2O2S/c1-27-10-9-22-21-5-4-18(26(31)30-11-12-33(2)32)13-17(21)3-6-23(22)25(27)8-7-24(27)19-14-20(28)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,31)/t22-,23-,25+,27-,33?/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264510
PNG
(N-ethyl-17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),...)
Show SMILES CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C26H29FN2O/c1-3-29-25(30)17-5-6-20-16(12-17)4-7-22-21(20)10-11-26(2)23(8-9-24(22)26)18-13-19(27)15-28-14-18/h5-6,8,12-15,21-22,24H,3-4,7,9-11H2,1-2H3,(H,29,30)/t21-,22-,24+,26-/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264492
PNG
(17-(5-fluoropyridin-3-yl)-N-[2-(1H-tetrazol-5-yl)e...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCc3nnn[nH]3)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C27H29FN6O/c1-27-10-8-21-20-4-3-17(26(35)30-11-9-25-31-33-34-32-25)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,30,35)(H,31,32,33,34)/t21-,22-,24+,27-/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264493
PNG
(17-(5-fluoropyridin-3-yl)-N-(1H-tetrazol-5-ylmethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCc3nnn[nH]3)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C26H27FN6O/c1-26-9-8-20-19-4-3-16(25(34)29-14-24-30-32-33-31-24)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,29,34)(H,30,31,32,33)/t20-,21-,23+,26-/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264497
PNG
(N-(3-amino-3-oxopropyl)-17-(5-fluoropyridin-3-yl)o...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(N)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C27H30FN3O2/c1-27-10-8-21-20-4-3-17(26(33)31-11-9-25(29)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-30-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H2,29,32)(H,31,33)/t21-,22-,24+,27-/s2
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n/an/a 5n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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n/an/a 5.30n/an/an/an/a7.0n/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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283194
PNG
(Rac-N-[1-(N′-cyano-N-{5-(difluoromethoxy)-2-...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OCCCN(C)C)=N/C#N)C(=O)CO
Show InChI InChI=1/C27H31Cl2F2N7O4/c1-4-37(24(40)15-39)22-14-38(35-25(22)17-6-8-19(28)20(29)12-17)27(33-16-32)34-21-13-18(42-26(30)31)7-9-23(21)41-11-5-10-36(2)3/h6-9,12-13,22,26,39H,4-5,10-11,14-15H2,1-3H3,(H,33,34)
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n/an/a 5.55n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264505
PNG
(17-(5-fluoropyridin-3-yl)-N-(3-hydroxypropyl)-N-me...)
Show SMILES CN(CCCO)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C28H33FN2O2/c1-28-11-10-23-22-6-5-19(27(33)31(2)12-3-13-32)14-18(22)4-7-24(23)26(28)9-8-25(28)20-15-21(29)17-30-16-20/h5-6,8,14-17,23-24,26,32H,3-4,7,9-13H2,1-2H3/t23-,24-,26+,28-/s2
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n/an/a 6n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264507
PNG
(N?[(R)-2,3-dihydroxypropyl]-17-(5-fluoropyridin-3-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NC[C@@H](O)CO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C27H31FN2O3/c1-27-9-8-22-21-4-3-17(26(33)30-14-20(32)15-31)10-16(21)2-5-23(22)25(27)7-6-24(27)18-11-19(28)13-29-12-18/h3-4,6,10-13,20,22-23,25,31-32H,2,5,7-9,14-15H2,1H3,(H,30,33)/t20-,22-,23-,25+,27-/s2
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n/an/a 6n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264515
PNG
(17-(5-fluoropyridin-3-yl)-N?[(S)-2-hydroxypropyl]o...)
Show SMILES C[C@H](O)CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1/C27H31FN2O2/c1-16(31)13-30-26(32)18-4-5-21-17(11-18)3-6-23-22(21)9-10-27(2)24(7-8-25(23)27)19-12-20(28)15-29-14-19/h4-5,7,11-12,14-16,22-23,25,31H,3,6,8-10,13H2,1-2H3,(H,30,32)/t16-,22+,23+,25-,27+/s2
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n/an/a 6n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264516
PNG
(17-(5-fluoropyridin-3-yl)-N?[(S)-2-hydroxypropyl]o...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCOCCO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1/C28H33FN2O3/c1-28-9-8-23-22-4-3-19(27(33)31-10-12-34-13-11-32)14-18(22)2-5-24(23)26(28)7-6-25(28)20-15-21(29)17-30-16-20/h3-4,6,14-17,23-24,26,32H,2,5,7-13H2,1H3,(H,31,33)/t23-,24-,26+,28-/s2
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n/an/a 6n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264472
PNG
(17-(pyridin-3-yl)oestra-1,3,5(10),16-tetraene-3-ca...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1/C24H26N2O/c1-24-11-10-19-18-6-5-16(23(25)27)13-15(18)4-7-20(19)22(24)9-8-21(24)17-3-2-12-26-14-17/h2-3,5-6,8,12-14,19-20,22H,4,7,9-11H2,1H3,(H2,25,27)/t19-,20-,22+,24-/s2
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n/an/a 6n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283173
PNG
(N-[1-{N′-cyano-N-[2-methoxy-5-(trifluorometh...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)
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n/an/a 6.65n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2MG7RKD
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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n/an/a 6.80n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 6.90n/an/an/an/a7.0n/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))
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=1/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-/s2
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n/an/a 6.90n/an/an/an/a7.0n/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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM264513
PNG
(17-(5-fluoropyridin-3-yl)-N-[(3-methyloxetan-3-yl)...)
Show SMILES CC1(CNC(=O)c2ccc3[C@H]4CC[C@@]5(C)[C@@H](CC=C5c5cncc(F)c5)[C@@H]4CCc3c2)COC1
Show InChI InChI=1/C29H33FN2O2/c1-28(16-34-17-28)15-32-27(33)19-4-5-22-18(11-19)3-6-24-23(22)9-10-29(2)25(7-8-26(24)29)20-12-21(30)14-31-13-20/h4-5,7,11-14,23-24,26H,3,6,8-10,15-17H2,1-2H3,(H,32,33)/t23-,24-,26+,29-/s2
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n/an/a 7n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.057
BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3)


(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=1/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-/s2
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n/an/a 7.20n/an/an/an/a7.0n/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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