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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50036197   
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
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50368782
PNG
(Bexlosteride | CHEMBL24955 | LY-191704)
Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))
BDBM50031890
PNG
((10R,13S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,...)
Show SMILES [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C=C(CC[C@]12C)C(O)=O |r,c:25,t:23|
Show InChI InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Type II 5-alpha-reductase in Human Prostate Homogenates (HPH)


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |r,c:18|
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Type II 5-alpha-reductase in Human Prostate Homogenates (HPH).


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044878
PNG
(4,8-Dimethyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]q...)
Show SMILES CN1[C@@H]2CCc3cc(C)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C15H19NO/c1-10-3-5-12-11(9-10)4-7-14-13(12)6-8-15(17)16(14)2/h3,5,9,13-14H,4,6-8H2,1-2H3/t13-,14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044879
PNG
((4aR,10bR)-8-Chloro-4,10b-dimethyl-1,4,4a,5,6,10b-...)
Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C15H18ClNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13-,15-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044881
PNG
(8-Chloro-4-methyl-1,4,5,6-tetrahydro-2H-benzo[f]qu...)
Show SMILES CN1C(=O)CCC2=C1CCc1cc(Cl)ccc21 |c:6|
Show InChI InChI=1S/C14H14ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8H,2,5-7H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044891
PNG
(8-Fluoro-4-methyl-1,4,4a,5,6,10b-hexahydro-2H-benz...)
Show SMILES CN1[C@@H]2CCc3cc(F)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16FNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044885
PNG
((4aS,10bR)-8-Chloro-4-methyl-1,4,4a,5,6,10b-hexahy...)
Show SMILES CN1[C@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044886
PNG
(8-Chloro-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quino...)
Show SMILES Clc1ccc2[C@H]3CCC(=O)N[C@@H]3CCc2c1
Show InChI InChI=1S/C13H14ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7,11-12H,1,4-6H2,(H,15,16)/t11-,12-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |r,c:18|
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Type I 5-alpha-reductase in Human genital skin (Hs68) foreskin fibroblast cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044893
PNG
(8-Chloro-4,10b-dimethyl-1,4,6,10b-tetrahydro-2H-be...)
Show SMILES CN1C(=O)CCC2(C)C1=CCc1cc(Cl)ccc21 |t:9|
Show InChI InChI=1S/C15H16ClNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-6,9H,3,7-8H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044892
PNG
(8-Methoxy-4-methyl-1,4,4a,5,6,10b-hexahydro-2H-ben...)
Show SMILES COc1ccc2[C@H]3CCC(=O)N(C)[C@@H]3CCc2c1
Show InChI InChI=1S/C15H19NO2/c1-16-14-7-3-10-9-11(18-2)4-5-12(10)13(14)6-8-15(16)17/h4-5,9,13-14H,3,6-8H2,1-2H3/t13-,14-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044877
PNG
(8-Fluoro-4-methyl-1,4,4a,5,6,10b-hexahydro-2H-benz...)
Show SMILES CN1[C@H]2CCc3cc(F)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16FNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13+/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044890
PNG
(8-Chloro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3-...)
Show SMILES Clc1ccc2C3=C(CCc2c1)NC(=O)CC3 |c:5|
Show InChI InChI=1S/C13H12ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7H,1,4-6H2,(H,15,16)
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n/an/a 460n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044876
PNG
((4aR,10bR)-4-Methyl-1,4,4a,5,6,10b-hexahydro-2H-be...)
Show SMILES CN1[C@@H]2CCc3ccccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H17NO/c1-15-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(15)16/h2-5,12-13H,6-9H2,1H3/t12-,13-/m1/s1
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n/an/a 560n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044880
PNG
(8-Fluoro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3-...)
Show SMILES Fc1ccc2C3=C(CCc2c1)NC(=O)CC3 |c:5|
Show InChI InChI=1S/C13H12FNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7H,1,4-6H2,(H,15,16)
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n/an/a 600n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044888
PNG
(8-Chloro-10b-methyl-1,4,4a,5,6,10b-hexahydro-2H-be...)
Show SMILES C[C@]12CCC(=O)N[C@@H]1CCc1cc(Cl)ccc21
Show InChI InChI=1S/C14H16ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044894
PNG
(9-Fluoro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3-...)
Show SMILES Fc1ccc2CCC3=C(CCC(=O)N3)c2c1 |t:7|
Show InChI InChI=1S/C13H12FNO/c14-9-3-1-8-2-5-12-10(11(8)7-9)4-6-13(16)15-12/h1,3,7H,2,4-6H2,(H,15,16)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044883
PNG
(7-Fluoro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3-...)
Show SMILES Fc1cccc2C3=C(CCc12)NC(=O)CC3 |c:6|
Show InChI InChI=1S/C13H12FNO/c14-11-3-1-2-8-9(11)4-6-12-10(8)5-7-13(16)15-12/h1-3H,4-7H2,(H,15,16)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044887
PNG
(8-Chloro-10b-methyl-1,4,6,10b-tetrahydro-2H-benzo[...)
Show SMILES CC12CCC(=O)NC1=CCc1cc(Cl)ccc21 |c:8|
Show InChI InChI=1S/C14H14ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-5,8H,2,6-7H2,1H3,(H,16,17)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044889
PNG
(1,4,5,6-Tetrahydro-2H-benzo[f]quinolin-3-one | CHE...)
Show SMILES O=C1CCC2=C(CCc3ccccc23)N1 |t:4|
Show InChI InChI=1S/C13H13NO/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14-13/h1-4H,5-8H2,(H,14,15)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50031890
PNG
((10R,13S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,...)
Show SMILES [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C=C(CC[C@]12C)C(O)=O |r,c:25,t:23|
Show InChI InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))
BDBM50368782
PNG
(Bexlosteride | CHEMBL24955 | LY-191704)
Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Type II 5-alpha-reductase in Human Prostate Homogenates (HPH)


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50044884
PNG
(10-Fluoro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3...)
Show SMILES Fc1cccc2CCC3=C(CCC(=O)N3)c12 |t:8|
Show InChI InChI=1S/C13H12FNO/c14-10-3-1-2-8-4-6-11-9(13(8)10)5-7-12(16)15-11/h1-3H,4-7H2,(H,15,16)
UniProtKB/SwissProt

antibodypedia
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UniChem

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n/an/a 1.00E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.


J Med Chem 36: 421-3 (1993)


BindingDB Entry DOI: 10.7270/Q2T43TQX
More data for this
Ligand-Target Pair