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Patent code US9487554

Compile Data Set for Download or QSAR
Found 62 hits of Enzyme Inhibition Constant Data   
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/Glutathione S-transferase P


(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 |r,c:20|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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PC sid
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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US Patent
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:33|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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UniChem
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:31|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:33|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:30|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:31|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:20|
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
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UniChem
US Patent
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:18|
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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UniChem
US Patent
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/Glutathione S-transferase P


(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 |r,c:20|
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

DrugBank
antibodypedia
antibodypedia
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PC cid
PC sid
UniChem
US Patent
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:18|
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

DrugBank
antibodypedia
antibodypedia
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PC cid
PC sid
UniChem
US Patent
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,t:9|
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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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:26|
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
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US Patent
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/Glutathione S-transferase P


(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 |r,c:30|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:28|
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
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US Patent
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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,t:9|
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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US Patent
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/Glutathione S-transferase P


(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 |r,t:9|
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
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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/Glutathione S-transferase P


(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 |r,t:9|
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
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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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,t:9|
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 7.30n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:26|
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
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n/an/a 7.30n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:18|
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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n/an/a 8n/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/Glutathione S-transferase P


(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 |r,c:27|
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
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n/an/a 8.30n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:27|
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
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n/an/a 8.5n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:28|
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
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n/an/a 8.5n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:17|
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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n/an/a 8.5n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:32|
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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n/an/a 8.90n/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/Glutathione S-transferase P


(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 |r,c:27|
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
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n/an/a 8.90n/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/Glutathione S-transferase P


(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 |r,c:27|
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
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n/an/a 8.90n/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/Glutathione S-transferase P


(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 |r,c:18|
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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n/an/a 9.10n/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/Glutathione S-transferase P


(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 |r,c:30|
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 9.20n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:17|
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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n/an/a 9.60n/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/Glutathione S-transferase P


(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 |r,t:9|
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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n/an/a 9.80n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:30|
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/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/Glutathione S-transferase P


(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 |r,c:21|
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/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/Glutathione S-transferase P


(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 |r,t:9|
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/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/Glutathione S-transferase P


(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 |r,c:32|
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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n/an/a 13.9n/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/Glutathione S-transferase P


(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 |r,c:21|
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/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/Glutathione S-transferase P


(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 |r,c:29|
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/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/Glutathione S-transferase P


(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 |r,c:20|
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
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n/an/a 17.8n/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/Glutathione S-transferase P


(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 |r,t:9|
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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n/an/a 17.9n/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/Glutathione S-transferase P


(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 |r,c:31|
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 21n/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/Glutathione S-transferase P


(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 |r,c:31|
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/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/Glutathione S-transferase P


(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 |r,c:28|
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
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n/an/a 23.5n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:21|
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 24.2n/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/Glutathione S-transferase P


(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 |r,c:20|
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
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n/an/a 26.7n/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/Glutathione S-transferase P


(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 |r,c:20|
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
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n/an/a 26.7n/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
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 29n/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....

US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(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 |r,c:29|
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 29.1n/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/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM254830
PNG
(US9487554, 17)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncnc1 |r,c:27|
Show InChI InChI=1S/C26H29N3O3/c1-26-10-8-20-19-4-3-17(25(32)29-11-9-24(30)31)12-16(19)2-5-21(20)23(26)7-6-22(26)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
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n/an/a 29.7n/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/Glutathione S-transferase P


(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 |r,c:28|
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
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n/an/a 31.8n/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/Glutathione S-transferase P


(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 |r,c:21|
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 35.3n/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/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM254830
PNG
(US9487554, 17)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncnc1 |r,c:27|
Show InChI InChI=1S/C26H29N3O3/c1-26-10-8-20-19-4-3-17(25(32)29-11-9-24(30)31)12-16(19)2-5-21(20)23(26)7-6-22(26)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
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n/an/a 37.6n/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/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM254833
PNG
(US9487554, 20)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncnc4)[C@@H]3CCc2c1)C(O)=O |r,c:18|
Show InChI InChI=1S/C28H33N3O3/c1-27(2,26(33)34)15-31-25(32)18-5-6-20-17(12-18)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)19-13-29-16-30-14-19/h5-6,8,12-14,16,21-22,24H,4,7,9-11,15H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
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n/an/a 45.5n/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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P


(Homo sapiens (Human))		BDBM254833
PNG
(US9487554, 20)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncnc4)[C@@H]3CCc2c1)C(O)=O |r,c:18|
Show InChI InChI=1S/C28H33N3O3/c1-27(2,26(33)34)15-31-25(32)18-5-6-20-17(12-18)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)19-13-29-16-30-14-19/h5-6,8,12-14,16,21-22,24H,4,7,9-11,15H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
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n/an/a 46.3n/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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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 |r,c:26|
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
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n/an/a 1.52E+4n/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....

US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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 |r,c:18|
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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n/an/a 8.55E+4n/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....

US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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 |r,c:20|
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
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n/an/a 2.00E+5n/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....

US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%