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12 similar compounds to monomer 50037916

Compile data set for download or QSAR
Wt: 400.5
BDBM50025435
Wt: 414.6
BDBM50025445
Wt: 344.4
BDBM50034158
Wt: 385.6
BDBM50037914
Wt: 427.7
BDBM50037917
Wt: 413.6
BDBM50037918
Wt: 427.7
BDBM50037924
Wt: 441.7
BDBM50037927
Wt: 413.6
BDBM50037933
Wt: 399.6
BDBM50037934
Wt: 385.6
BDBM50057503
Wt: 344.4
BDBM50025339

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50025435,50025445,50034158,50037914,50037917,50037918,50037924,50037927,50037933,50037934,50057503,50025339   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50025339
PNG
(1,4a,6a-Trimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9...)
Show SMILES CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32N2O2/c1-20-11-9-15-13(14(20)6-7-16(20)19(25)22-3)5-8-17-21(15,2)12-10-18(24)23(17)4/h8,13-16H,5-7,9-12H2,1-4H3,(H,22,25)
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50025435
PNG
(4a,6a-Dimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9...)
Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H40N2O2/c1-15(2)27(16(3)4)23(29)20-9-8-18-17-7-10-21-25(6,14-12-22(28)26-21)19(17)11-13-24(18,20)5/h10,15-20H,7-9,11-14H2,1-6H3,(H,26,28)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50025445
PNG
(1,4a,6a-Trimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9...)
Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H42N2O2/c1-16(2)28(17(3)4)24(30)21-10-9-19-18-8-11-22-26(6,15-13-23(29)27(22)7)20(18)12-14-25(19,21)5/h11,16-21H,8-10,12-15H2,1-7H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50025435
PNG
(4a,6a-Dimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9...)
Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H40N2O2/c1-15(2)27(16(3)4)23(29)20-9-8-18-17-7-10-21-25(6,14-12-22(28)26-21)19(17)11-13-24(18,20)5/h10,15-20H,7-9,11-14H2,1-6H3,(H,26,28)
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n/an/a 1.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50034158
PNG
(CHEMBL443995 | N-Methyl-N-((4aR,6aS,7S)-1,4a,6a-tr...)
Show SMILES CN(C=O)[C@H]1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H32N2O2/c1-20-11-9-16-14(15(20)6-8-17(20)22(3)13-24)5-7-18-21(16,2)12-10-19(25)23(18)4/h7,13-17H,5-6,8-12H2,1-4H3/t14?,15?,16?,17-,20-,21+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



CHUL Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells


J Med Chem 38: 1158-73 (1995)


Article DOI: 10.1021/jm00007a013
BindingDB Entry DOI: 10.7270/Q2NG4R90
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034158
PNG
(CHEMBL443995 | N-Methyl-N-((4aR,6aS,7S)-1,4a,6a-tr...)
Show SMILES CN(C=O)[C@H]1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H32N2O2/c1-20-11-9-16-14(15(20)6-8-17(20)22(3)13-24)5-7-18-21(16,2)12-10-19(25)23(18)4/h7,13-17H,5-6,8-12H2,1-4H3/t14?,15?,16?,17-,20-,21+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



CHUL Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells


J Med Chem 38: 1158-73 (1995)


Article DOI: 10.1021/jm00007a013
BindingDB Entry DOI: 10.7270/Q2NG4R90
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057503
PNG
((4aR,6aR,7R)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethyl...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3CC=C4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H43NO/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-26(5,16-14-24(28)27-23)22(19)13-15-25(20,21)4/h12,17-22H,6-11,13-16H2,1-5H3,(H,27,28)/t18?,19?,20-,21?,22?,25-,26-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037914
PNG
((4aR,6aR)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethyl-1,...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H43NO/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-26(5,16-14-24(28)27-23)22(19)13-15-25(20,21)4/h12,17-22H,6-11,13-16H2,1-5H3,(H,27,28)/t18?,19?,20?,21?,22?,25-,26-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50037917
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-10-ethyl-1,4a...)
Show SMILES CC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C29H49NO/c1-8-21-18-25-29(6,17-15-26(31)30(25)7)24-14-16-28(5)22(12-13-23(28)27(21)24)20(4)11-9-10-19(2)3/h18-24,27H,8-17H2,1-7H3/t20?,21-,22?,23?,24?,27?,28+,29+/m0/s1
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n/an/a 2.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 2 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50037918
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-10-ethyl-4a,6...)
Show SMILES CC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C28H47NO/c1-7-20-17-24-28(6,16-14-25(30)29-24)23-13-15-27(5)21(11-12-22(27)26(20)23)19(4)10-8-9-18(2)3/h17-23,26H,7-16H2,1-6H3,(H,29,30)/t19?,20-,21?,22?,23?,26?,27+,28+/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 2 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037918
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-10-ethyl-4a,6...)
Show SMILES CC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C28H47NO/c1-7-20-17-24-28(6,16-14-25(30)29-24)23-13-15-27(5)21(11-12-22(27)26(20)23)19(4)10-8-9-18(2)3/h17-23,26H,7-16H2,1-6H3,(H,29,30)/t19?,20-,21?,22?,23?,26?,27+,28+/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50037924
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethy...)
Show SMILES CCC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C29H49NO/c1-7-9-21-18-25-29(6,17-15-26(31)30-25)24-14-16-28(5)22(12-13-23(28)27(21)24)20(4)11-8-10-19(2)3/h18-24,27H,7-17H2,1-6H3,(H,30,31)/t20?,21-,22?,23?,24?,27?,28+,29+/m0/s1
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n/an/a 713n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 2 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037927
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trime...)
Show SMILES CCC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C30H51NO/c1-8-10-22-19-26-30(6,18-16-27(32)31(26)7)25-15-17-29(5)23(13-14-24(29)28(22)25)21(4)12-9-11-20(2)3/h19-25,28H,8-18H2,1-7H3/t21?,22-,23?,24?,25?,28?,29+,30+/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037917
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-10-ethyl-1,4a...)
Show SMILES CC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C29H49NO/c1-8-21-18-25-29(6,17-15-26(31)30(25)7)24-14-16-28(5)22(12-13-23(28)27(21)24)20(4)11-9-10-19(2)3/h18-24,27H,8-17H2,1-7H3/t20?,21-,22?,23?,24?,27?,28+,29+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50037933
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a,10-te...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)C=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H47NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h17-23,26H,8-16H2,1-7H3/t19?,20-,21?,22?,23?,26?,27+,28+/m0/s1
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n/an/a 147n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 2 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50037927
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trime...)
Show SMILES CCC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C30H51NO/c1-8-10-22-19-26-30(6,18-16-27(32)31(26)7)25-15-17-29(5)23(13-14-24(29)28(22)25)21(4)12-9-11-20(2)3/h19-25,28H,8-18H2,1-7H3/t21?,22-,23?,24?,25?,28?,29+,30+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 2 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037934
PNG
((4aR,6aR)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trimethyl...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H45NO/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-27(5,17-15-25(29)28(24)6)23(20)14-16-26(21,22)4/h13,18-23H,7-12,14-17H2,1-6H3/t19?,20?,21?,22?,23?,26-,27-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037924
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethy...)
Show SMILES CCC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C29H49NO/c1-7-9-21-18-25-29(6,17-15-26(31)30-25)24-14-16-28(5)22(12-13-23(28)27(21)24)20(4)11-8-10-19(2)3/h18-24,27H,7-17H2,1-6H3,(H,30,31)/t20?,21-,22?,23?,24?,27?,28+,29+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037933
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a,10-te...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)C=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H47NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h17-23,26H,8-16H2,1-7H3/t19?,20-,21?,22?,23?,26?,27+,28+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of type 1 steroid-5-alpha-reductase


J Med Chem 37: 3871-4 (1994)


Article DOI: 10.1021/jm00049a003
BindingDB Entry DOI: 10.7270/Q2K35V8R
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50025339
PNG
(1,4a,6a-Trimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9...)
Show SMILES CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32N2O2/c1-20-11-9-15-13(14(20)6-7-16(20)19(25)22-3)5-8-17-21(15,2)12-10-18(24)23(17)4/h8,13-16H,5-7,9-12H2,1-4H3,(H,22,25)
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KEGG

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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair