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USPatent US9714266

Compile data set for download or QSAR
Found 46 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


(Homo sapiens (Human))		BDBM264475
PNG
(17-oxooestra-1,3,5(10)-triene-3,11a-diyl diacetate...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)[C@]1([H])c3ccc(OC(C)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/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-/m0/s1
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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)


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 |r,c:18|
Show InChI InChI=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
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 |r,c:27|
Show InChI InChI=1S/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+/m0/s1
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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)


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 |r,c:29|
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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)


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 |r,c:19|
Show InChI InChI=1S/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?/m1/s1
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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)


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 |r,c:16|
Show InChI InChI=1S/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-/m1/s1
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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)


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 |r,c:27|
Show InChI InChI=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
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 |r,c:20|
Show InChI InChI=1S/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-/m1/s1
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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)


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 |r,c:30|
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
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 [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N(C)CCCO |r,t:3|
Show InChI InChI=1S/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-/m1/s1
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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)


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 |r,c:28|
Show InChI InChI=1S/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-/m1/s1
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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)


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 [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(N)=O |r,t:3|
Show InChI InChI=1S/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-/m1/s1
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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)


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 |r,c:27|
Show InChI InChI=1S/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-/m1/s1
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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)


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 |r,c:18|
Show InChI InChI=1S/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+/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
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 |r,c:17|
Show InChI InChI=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264511
PNG
(17-(5-fluoropyridin-3-yl)-N-(2-methoxyethyl)oestra...)
Show SMILES COCCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:18|
Show InChI InChI=1S/C27H31FN2O2/c1-27-10-9-22-21-5-4-18(26(31)30-11-12-32-2)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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264494
PNG
(17-(3-pyridyl)-N-(2-sulphamoylethyl)oestra-1,3,5(1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCS(N)(=O)=O)[C@@H]1CC=C2c1cccnc1 |r,c:28|
Show InChI InChI=1S/C26H31N3O3S/c1-26-11-10-21-20-6-5-18(25(30)29-13-14-33(27,31)32)15-17(20)4-7-22(21)24(26)9-8-23(26)19-3-2-12-28-16-19/h2-3,5-6,8,12,15-16,21-22,24H,4,7,9-11,13-14H2,1H3,(H,29,30)(H2,27,31,32)/t21-,22-,24+,26-/m1/s1
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n/an/a 9n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264499
PNG
(17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),16-tetra...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CCC[C@H]1c1nnn[nH]1 |r,t:3|
Show InChI InChI=1S/C29H31FN6O/c1-29-11-10-22-21-6-5-18(28(37)36-12-2-3-26(36)27-32-34-35-33-27)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,32,33,34,35)/t22-,23-,25+,26+,29-/m1/s1
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n/an/a 9n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264500
PNG
(1-{[17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),16-t...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CCC[C@H]1C(=O)NC |r,t:3|
Show InChI InChI=1S/C30H34FN3O2/c1-30-12-11-23-22-7-6-19(29(36)34-13-3-4-27(34)28(35)32-2)14-18(22)5-8-24(23)26(30)10-9-25(30)20-15-21(31)17-33-16-20/h6-7,9,14-17,23-24,26-27H,3-5,8,10-13H2,1-2H3,(H,32,35)/t23-,24-,26+,27+,30-/m1/s1
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n/an/a 10n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264503
PNG
(N-ethyl-17-(5-fluoropyridin-3-yl)-N-(2-hydroxyethy...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N(CC)CCO |r,t:3|
Show InChI InChI=1S/C28H33FN2O2/c1-3-31(12-13-32)27(33)19-5-6-22-18(14-19)4-7-24-23(22)10-11-28(2)25(8-9-26(24)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-/m1/s1
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n/an/a 11n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264512
PNG
(17-(5-fluoropyridin-3-yl)-N-[2-(isopropylsulphonyl...)
Show SMILES CC(C)S(=O)(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:22|
Show InChI InChI=1S/C29H35FN2O3S/c1-18(2)36(34,35)13-12-32-28(33)20-5-6-23-19(14-20)4-7-25-24(23)10-11-29(3)26(8-9-27(25)29)21-15-22(30)17-31-16-21/h5-6,8,14-18,24-25,27H,4,7,9-13H2,1-3H3,(H,32,33)/t24-,25-,27+,29-/m1/s1
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n/an/a 11n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264514
PNG
(17-(5-fluoropyridin-3-yl)-N-(2-hydroxyethyl)-N-met...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N(C)CCO |r,t:3|
Show InChI InChI=1S/C27H31FN2O2/c1-27-10-9-22-21-5-4-18(26(32)30(2)11-12-31)13-17(21)3-6-23(22)25(27)8-7-24(27)19-14-20(28)16-29-15-19/h4-5,7,13-16,22-23,25,31H,3,6,8-12H2,1-2H3/t22-,23-,25+,27-/m1/s1
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n/an/a 12n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264501
PNG
(1-{[17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),16-t...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CCC[C@H]1C(N)=O |r,t:3|
Show InChI InChI=1S/C29H32FN3O2/c1-29-11-10-22-21-6-5-18(28(35)33-12-2-3-26(33)27(31)34)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-32-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H2,31,34)/t22-,23-,25+,26+,29-/m1/s1
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n/an/a 12n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264491
PNG
(17-(5-fluoropyridin-3-yl)-N?[(RS)-3,3,3-trifluoro-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC(O)C(F)(F)F)[C@@H]1CC=C2c1cncc(F)c1 |r,c:29|
Show InChI InChI=1S/C27H28F4N2O2/c1-26-9-8-20-19-4-3-16(25(35)33-14-24(34)27(29,30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(28)13-32-12-17/h3-4,6,10-13,20-21,23-24,34H,2,5,7-9,14H2,1H3,(H,33,35)/t20-,21-,23+,24?,26-/m1/s1
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n/an/a 12n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264487
PNG
(17-(5-fluoropyridin-3-yl)-N?[(R)-1-(hydroxymethyl)...)
Show SMILES CC(C)[C@H](CO)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/C29H35FN2O2/c1-17(2)27(16-33)32-28(34)19-5-6-22-18(12-19)4-7-24-23(22)10-11-29(3)25(8-9-26(24)29)20-13-21(30)15-31-14-20/h5-6,8,12-15,17,23-24,26-27,33H,4,7,9-11,16H2,1-3H3,(H,32,34)/t23-,24-,26+,27+,29-/m1/s1
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n/an/a 15n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264506
PNG
(N?[(RS)-2,3-dihydroxypropyl]-17-(5-fluoropyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N(C)CC(O)CO |r,t:3|
Show InChI InChI=1S/C28H33FN2O3/c1-28-10-9-23-22-5-4-18(27(34)31(2)15-21(33)16-32)11-17(22)3-6-24(23)26(28)8-7-25(28)19-12-20(29)14-30-13-19/h4-5,7,11-14,21,23-24,26,32-33H,3,6,8-10,15-16H2,1-2H3/t21?,23-,24-,26+,28-/m1/s1
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n/an/a 17n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264495
PNG
(N-(2-sulphamoylethyl)-17-[5-(trifluoromethyl)pyrid...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCS(N)(=O)=O)[C@@H]1CC=C2c1cncc(c1)C(F)(F)F |r,c:28|
Show InChI InChI=1S/C27H30F3N3O3S/c1-26-9-8-21-20-4-3-17(25(34)33-10-11-37(31,35)36)12-16(20)2-5-22(21)24(26)7-6-23(26)18-13-19(15-32-14-18)27(28,29)30/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,33,34)(H2,31,35,36)/t21-,22-,24+,26-/m1/s1
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n/an/a 17n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264502
PNG
(17-(5-fluoropyridin-3-yl)-N-{2-methyl-2-[(methylsu...)
Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)NS(C)(=O)=O |r,c:18|
Show InChI InChI=1S/C29H36FN3O3S/c1-28(2,33-37(4,35)36)17-32-27(34)19-6-7-22-18(13-19)5-8-24-23(22)11-12-29(3)25(9-10-26(24)29)20-14-21(30)16-31-15-20/h6-7,9,13-16,23-24,26,33H,5,8,10-12,17H2,1-4H3,(H,32,34)/t23-,24-,26+,29-/m1/s1
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n/an/a 19n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264483
PNG
(17-(5-fluoropyridin-3-yl)-N?[(R)-3-(hydroxymethyl)...)
Show SMILES C[C@@H](CO)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20|
Show InChI InChI=1S/C29H35FN2O2/c1-18(17-33)10-12-32-28(34)20-4-5-23-19(13-20)3-6-25-24(23)9-11-29(2)26(7-8-27(25)29)21-14-22(30)16-31-15-21/h4-5,7,13-16,18,24-25,27,33H,3,6,8-12,17H2,1-2H3,(H,32,34)/t18-,24-,25-,27+,29-/m1/s1
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n/an/a 21n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264486
PNG
(3-cyanooestra-1,3,5(10),16-tetraen-17-yl trifluoro...)
Show SMILES [H][C@@]12CC=C(OS(=O)(=O)C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C#N |r,t:3|
Show InChI InChI=1S/C20H20F3NO3S/c1-19-9-8-15-14-4-2-12(11-24)10-13(14)3-5-16(15)17(19)6-7-18(19)27-28(25,26)20(21,22)23/h2,4,7,10,15-17H,3,5-6,8-9H2,1H3/t15-,16-,17+,19+/m1/s1
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n/an/a 25n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264478
PNG
(11ß-fluoro-17-(5-fluoropyridin-3-yl)oestra-1,3,5(1...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)C[C@H](F)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(N)=O |r,t:3|
Show InChI InChI=1S/C24H24F2N2O/c1-24-10-21(26)22-17-4-3-14(23(27)29)8-13(17)2-5-18(22)20(24)7-6-19(24)15-9-16(25)12-28-11-15/h3-4,6,8-9,11-12,18,20-22H,2,5,7,10H2,1H3,(H2,27,29)/t18-,20-,21-,22+,24+/m0/s1
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n/an/a 27n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264488
PNG
(17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),16-tetra...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CCC[C@@H](O)C1 |r,t:3|
Show InChI InChI=1S/C29H33FN2O2/c1-29-11-10-24-23-6-5-19(28(34)32-12-2-3-22(33)17-32)13-18(23)4-7-25(24)27(29)9-8-26(29)20-14-21(30)16-31-15-20/h5-6,8,13-16,22,24-25,27,33H,2-4,7,9-12,17H2,1H3/t22-,24-,25-,27+,29-/m1/s1
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n/an/a 29n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264482
PNG
(US9714266, 11 | methyl 11ß-fluoro-17-(5-fluoropyri...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)C[C@H](F)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)OC |r,t:3|
Show InChI InChI=1S/C25H25F2NO2/c1-25-11-22(27)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-28-12-16/h4-5,7,9-10,12-13,19,21-23H,3,6,8,11H2,1-2H3/t19-,21-,22-,23+,25+/m0/s1
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n/an/a 34n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264489
PNG
(US9714266, 18 | rel-17-(5-fluoropyridin-3-yl)-N-[(...)
Show SMILES C[C@H](O)[C@H](C)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:19|
Show InChI InChI=1S/C28H33FN2O2/c1-16(17(2)32)31-27(33)19-5-6-22-18(12-19)4-7-24-23(22)10-11-28(3)25(8-9-26(24)28)20-13-21(29)15-30-14-20/h5-6,8,12-17,23-24,26,32H,4,7,9-11H2,1-3H3,(H,31,33)/t16-,17-,23+,24+,26-,28+/m0/s1
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n/an/a 45n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264474
PNG
(17-[5-(trifluoromethyl)pyridin-3-yl]oestra-1,3,5(1...)
Show SMILES [H][C@@]12CC=C(c3cncc(c3)C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(N)=O |r,t:3|
Show InChI InChI=1S/C25H25F3N2O/c1-24-9-8-19-18-4-3-15(23(29)31)10-14(18)2-5-20(19)22(24)7-6-21(24)16-11-17(13-30-12-16)25(26,27)28/h3-4,6,10-13,19-20,22H,2,5,7-9H2,1H3,(H2,29,31)/t19-,20-,22+,24-/m1/s1
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n/an/a 46n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264496
PNG
(N-[2-(N-methylsulphamoyl)ethyl]-17-[5-(trifluorome...)
Show SMILES CNS(=O)(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(c4)C(F)(F)F)[C@@H]3CCc2c1 |r,c:21|
Show InChI InChI=1S/C28H32F3N3O3S/c1-27-10-9-22-21-5-4-18(26(35)34-11-12-38(36,37)32-2)13-17(21)3-6-23(22)25(27)8-7-24(27)19-14-20(16-33-15-19)28(29,30)31/h4-5,7,13-16,22-23,25,32H,3,6,8-12H2,1-2H3,(H,34,35)/t22-,23-,25+,27-/m1/s1
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n/an/a 48n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264485
PNG
(17-iodooestra-1,3,5(10),16-tetraene-3-carboxamide ...)
Show SMILES [H][C@@]12CC=C(I)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(N)=O |r,t:3|
Show InChI InChI=1S/C19H22INO/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h3-4,7,10,14-16H,2,5-6,8-9H2,1H3,(H2,21,22)/t14-,15-,16+,19+/m1/s1
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n/an/a 54n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264490
PNG
(17-(5-fluoropyridin-3-yl)-N-(2-hydroxyethyl)-N-iso...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N(CCO)C(C)C |r,t:3|
Show InChI InChI=1S/C29H35FN2O2/c1-18(2)32(12-13-33)28(34)20-5-6-23-19(14-20)4-7-25-24(23)10-11-29(3)26(8-9-27(25)29)21-15-22(30)17-31-16-21/h5-6,8,14-18,24-25,27,33H,4,7,9-13H2,1-3H3/t24-,25-,27+,29-/m1/s1
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n/an/a 60n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264480
PNG
(US9714266, 9 | methyl 11a-acetoxy-17-(5-fluoropyri...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)C[C@@H](OC(C)=O)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)OC |r,t:3|
Show InChI InChI=1S/C27H28FNO4/c1-15(30)33-24-12-27(2)22(18-11-19(28)14-29-13-18)8-9-23(27)21-7-4-16-10-17(26(31)32-3)5-6-20(16)25(21)24/h5-6,8,10-11,13-14,21,23-25H,4,7,9,12H2,1-3H3/t21-,23-,24+,25+,27+/m0/s1
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n/an/a 61n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264479
PNG
(11ß-fluoro-17-(5-fluoropyridin-3-yl)-N-(2-sulphamo...)
Show SMILES C[C@]12C[C@H](F)[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCS(N)(=O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:29|
Show InChI InChI=1S/C26H29F2N3O3S/c1-26-12-23(28)24-19-4-3-16(25(32)31-8-9-35(29,33)34)10-15(19)2-5-20(24)22(26)7-6-21(26)17-11-18(27)14-30-13-17/h3-4,6,10-11,13-14,20,22-24H,2,5,7-9,12H2,1H3,(H,31,32)(H2,29,33,34)/t20-,22-,23-,24+,26+/m0/s1
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n/an/a 73n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264481
PNG
(US9714266, 10 | methyl 17-(5-fluoropyridin-3-yl)-1...)
Show SMILES [H][C@@]12CC=C(c3cncc(F)c3)[C@@]1(C)C[C@@H](O)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)OC |r,t:3|
Show InChI InChI=1S/C25H26FNO3/c1-25-11-22(28)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-27-12-16/h4-5,7,9-10,12-13,19,21-23,28H,3,6,8,11H2,1-2H3/t19-,21-,22+,23+,25+/m0/s1
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n/an/a 97n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264484
PNG
(17-(5-fluoropyridin-3-yl)-N-[1-(hydroxymethyl)cycl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NC3(CO)CCCC3)[C@@H]1CC=C2c1cncc(F)c1 |r,c:30|
Show InChI InChI=1S/C30H35FN2O2/c1-29-13-10-24-23-6-5-20(28(35)33-30(18-34)11-2-3-12-30)14-19(23)4-7-25(24)27(29)9-8-26(29)21-15-22(31)17-32-16-21/h5-6,8,14-17,24-25,27,34H,2-4,7,9-13,18H2,1H3,(H,33,35)/t24-,25-,27+,29-/m1/s1
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n/an/a 108n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264517
PNG
(17-(pyrimidin-5-yl)-N-(2-sulphamoylethyl)oestra-1,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCS(N)(=O)=O)[C@@H]1CC=C2c1cncnc1 |r,c:28|
Show InChI InChI=1S/C25H30N4O3S/c1-25-9-8-20-19-4-3-17(24(30)29-10-11-33(26,31)32)12-16(19)2-5-21(20)23(25)7-6-22(25)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,30)(H2,26,31,32)/t20-,21-,23+,25-/m1/s1
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n/an/a 119n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264473
PNG
(17-(5-methoxypyridin-3-yl)oestra-1,3,5(10),16-tetr...)
Show SMILES [H][C@@]12CC=C(c3cncc(OC)c3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(N)=O |r,t:3|
Show InChI InChI=1S/C25H28N2O2/c1-25-10-9-20-19-5-4-16(24(26)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-27-13-17/h4-5,7,11-14,20-21,23H,3,6,8-10H2,1-2H3,(H2,26,28)/t20-,21-,23+,25-/m1/s1
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n/an/a 189n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264476
PNG
(3-hydroxy-17-oxooestra-1,3,5(10)-trien-11a-yl acet...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1
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n/an/a 313n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))		BDBM264477
PNG
(3-{[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl]o...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)[C@]1([H])c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C24H23F9O6S/c1-11(34)38-17-10-20(2)16(7-8-18(20)35)15-5-3-12-9-13(4-6-14(12)19(15)17)39-40(36,37)24(32,33)22(27,28)21(25,26)23(29,30)31/h4,6,9,15-17,19H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1
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n/an/a 346n/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)


BindingDB Entry DOI: 10.7270/Q2ZG6V7W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%