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USPatent US9611270

Compile data set for download or QSAR
Found 21 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
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314731
PNG
(US9611270, Example 21)
Show SMILES CC(=O)N1CC[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12 |r,t:9|
Show InChI InChI=1S/C26H36N2O2/c1-17(29)28-14-10-20-22-7-6-21(18-5-4-13-27-16-18)25(22,2)12-9-23(20)26(3)11-8-19(30)15-24(26)28/h4-6,13,16,19-20,22-24,30H,7-12,14-15H2,1-3H3/t19-,20-,22-,23-,24-,25+,26+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314735
PNG
(US9611270, Example 32)
Show SMILES CN[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)CC12 |r,t:7|
Show InChI InChI=1S/C25H36N2O/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-27-15-16)14-23(26-3)22-13-17(28)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,26,28H,7-11,13-14H2,1-3H3/t17-,18-,20-,21-,22?,23-,24+,25+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314733
PNG
(US9611270, Example 30)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)N[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23|
Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(28)26-21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27H,6-10,12-13H2,1-2H3,(H,26,28)/t16-,17-,19-,20-,21-,23+,24+/m0/s1
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UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM314740
PNG
(US9611270, Example 42)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C(N)=O)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:10|
Show InChI InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1
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UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM314736
PNG
(US9611270, Example 33)
Show SMILES C[C@]12CC[C@H]3[C@@H](C\C(=N/O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23|
Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314740
PNG
(US9611270, Example 42)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C(N)=O)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:10|
Show InChI InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 130n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314736
PNG
(US9611270, Example 33)
Show SMILES C[C@]12CC[C@H]3[C@@H](C\C(=N/O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23|
Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1
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UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314738
PNG
(US9611270, Example 38)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C#N)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23,t:9|
Show InChI InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
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n/an/a 174n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314739
PNG
(US9611270, Example 39 | US9611270, Example 41)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C4C[C@@H](O)CC[C@]34C)[N+]([O-])=O)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:7|
Show InChI InChI=1S/C24H30N2O3/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26(28)29)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-20,27H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,23+,24+/m0/s1
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n/an/a 183n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314734
PNG
(US9611270, Example 31)
Show SMILES C[C@]12CC[C@H]3[C@@H](Cc4nnnn4[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:26|
Show InChI InChI=1S/C24H31N5O/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22-26-27-28-29(22)21-12-16(30)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,30H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21-,23+,24+/m0/s1
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UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314732
PNG
(US9611270, Example 29)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:22|
Show InChI InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
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UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314737
PNG
(US9611270, Example 37)
Show SMILES C[C@]12CC[C@H]3[C@@H](C=C(C#N)C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23,t:6|
Show InChI InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11-12,15,18-19,21-23,28H,6-10,13H2,1-2H3/t18-,19-,21-,22-,23?,24+,25+/m0/s1
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n/an/a 244n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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n/an/a 248n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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n/an/a 282n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid 21-hydroxylase


(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 296n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM314730
PNG
(US9611270, Example 8)
Show SMILES C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23|
Show InChI InChI=1S/C24H31NO2/c1-22-9-8-20-17(19(22)6-5-18(22)15-4-3-11-25-14-15)12-21-24(27-21)13-16(26)7-10-23(20,24)2/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21-,22+,23+,24-/m0/s1
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n/an/a 428n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM314738
PNG
(US9611270, Example 38)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C#N)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23,t:9|
Show InChI InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
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n/an/a 537n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM314739
PNG
(US9611270, Example 39 | US9611270, Example 41)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C4C[C@@H](O)CC[C@]34C)[N+]([O-])=O)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:7|
Show InChI InChI=1S/C24H30N2O3/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26(28)29)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-20,27H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,23+,24+/m0/s1
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n/an/a 831n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...

US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%