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Compile Data Set for Download or QSAR

Found 397 hits of ic50 data for polymerid = 10670   
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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103880
PNG
(Benzoic acid 8-allyl-2-oxo-2H-chromen-7-yl ester |...)
Show SMILES C=CCc1c(OC(=O)c2ccccc2)ccc2ccc(=O)oc12
Show InChI InChI=1S/C19H14O4/c1-2-6-15-16(22-19(21)14-7-4-3-5-8-14)11-9-13-10-12-17(20)23-18(13)15/h2-5,7-12H,1,6H2
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n/an/a 0.150n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103878
PNG
(Acetic acid 8-allyl-2-oxo-2H-chromen-7-yl ester | ...)
Show SMILES CC(=O)Oc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C14H12O4/c1-3-4-11-12(17-9(2)15)7-5-10-6-8-13(16)18-14(10)11/h3,5-8H,1,4H2,2H3
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n/an/a 0.200n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103881
PNG
(8-Allyl-7-hydroxy-chromen-2-one | CHEMBL77650)
Show SMILES Oc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C12H10O3/c1-2-3-9-10(13)6-4-8-5-7-11(14)15-12(8)9/h2,4-7,13H,1,3H2
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n/an/a 0.200n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50103879
PNG
(CHEMBL312466 | Phenyl-carbamic acid 8-allyl-2-oxo-...)
Show SMILES C=CCc1c(OC(=O)Nc2ccccc2)ccc2ccc(=O)oc12
Show InChI InChI=1S/C19H15NO4/c1-2-6-15-16(11-9-13-10-12-17(21)24-18(13)15)23-19(22)20-14-7-4-3-5-8-14/h2-5,7-12H,1,6H2,(H,20,22)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50103876
PNG
(7-(1,1-Dimethyl-allyloxy)-chromen-2-one | CHEMBL31...)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1)C=C
Show InChI InChI=1S/C14H14O3/c1-4-14(2,3)17-11-7-5-10-6-8-13(15)16-12(10)9-11/h4-9H,1H2,2-3H3
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n/an/a 0.300n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50032771
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-1,4a,6a,10-te...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/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/h18-24,26H,8-17H2,1-7H3/t19?,20-,21?,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Università di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 353-6 (2000)


Article DOI: 10.1016/s0960-894x(99)00698-8
BindingDB Entry DOI: 10.7270/Q2K35SVJ
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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50368906
PNG
(CHEMBL25448 | MK-386)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/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/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 0.900n/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))
BDBM50368906
PNG
(CHEMBL25448 | MK-386)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/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/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Steroid 5-alpha-reductase type I


J Med Chem 38: 3189-92 (1995)


Article DOI: 10.1021/jm00017a001
BindingDB Entry DOI: 10.7270/Q2G161G8
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031876
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)NC1(CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H39ClN2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(34)32-25)22(28)10-11-24(28)27(35)33-30(15-3-4-16-30)19-5-7-20(31)8-6-19/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,32,34)(H,33,35)/t21?,22?,23?,24-,25?,28+,29-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50368906
PNG
(CHEMBL25448 | MK-386)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/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/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 0.900n/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))
BDBM50034137
PNG
(CHEMBL275153 | N-Pentyl-N-((4aR,6aS,7S,11aR)-1,4a,...)
Show SMILES CCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H42N2O2/c1-5-6-7-16-27(17-28)22-11-9-19-18-8-10-21-24(2,15-13-23(29)26(21)4)20(18)12-14-25(19,22)3/h17-22H,5-16H2,1-4H3/t18?,19?,20?,21-,22+,24-,25+/m1/s1
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n/an/a 0.910n/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))
BDBM50037925
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-4a,6a,10-trim...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(29)28-23)22(25)12-14-26(20,21)5/h13,15,17-23,25H,7-12,14,16H2,1-6H3,(H,28,29)/t18?,19-,20?,21?,22?,23?,25?,26+,27+/m0/s1
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n/an/a 1.60n/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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037912
PNG
((4aR,6aR)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trimethyl...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H47NO/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/h18-24H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,26-,27-/m1/s1
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n/an/a 1.70n/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))
BDBM50039320
PNG
((4aR,6aS,7S)-1,4a,6a-Trimethyl-2-oxo-hexadecahydro...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16?,17?,18?,19-,20?,23+,24-/m1/s1
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n/an/a 1.70n/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))
BDBM50057458
PNG
((4aR,6aR,7R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trimet...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H47NO/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/h18-24H,7-17H2,1-6H3/t19?,20?,21-,22?,23?,24?,26-,27-/m1/s1
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n/an/a 1.70n/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))
BDBM50103877
PNG
(6-Allyl-7-hydroxy-chromen-2-one | CHEMBL76373)
Show SMILES Oc1cc2oc(=O)ccc2cc1CC=C
Show InChI InChI=1S/C12H10O3/c1-2-3-8-6-9-4-5-12(14)15-11(9)7-10(8)13/h2,4-7,13H,1,3H2
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n/an/a 1.70n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034151
PNG
(CHEMBL280015 | Pentanoic acid pentyl-((4aR,6aS,7S,...)
Show SMILES CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)CCCC
Show InChI InChI=1S/C29H50N2O2/c1-6-8-10-20-31(27(33)11-9-7-2)25-15-13-22-21-12-14-24-28(3,19-17-26(32)30(24)5)23(21)16-18-29(22,25)4/h21-25H,6-20H2,1-5H3/t21?,22?,23?,24-,25+,28-,29+/m1/s1
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n/an/a 1.80n/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))
BDBM50037911
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-1,4a,6a,10-te...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC4N(C)C(=O)C=C[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/h14,16,18-24,26H,8-13,15,17H2,1-7H3/t19?,20-,21?,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 2n/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))
BDBM50034161
PNG
(CHEMBL17245 | N-(4-Methoxy-phenyl)-N-((4aR,6aS,7S,...)
Show SMILES COc1ccc(cc1)N([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)c1ccccc1
Show InChI InChI=1S/C33H42N2O3/c1-32-21-19-30(36)34(3)28(32)16-14-25-26-15-17-29(33(26,2)20-18-27(25)32)35(23-10-12-24(38-4)13-11-23)31(37)22-8-6-5-7-9-22/h5-13,25-29H,14-21H2,1-4H3/t25?,26?,27?,28-,29+,32-,33+/m1/s1
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n/an/a 2.10n/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))
BDBM50034134
PNG
(CHEMBL17222 | N-(3-Methyl-butyl)-N-((4aR,6aS,7S,11...)
Show SMILES CC(C)CCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H42N2O2/c1-17(2)12-15-27(16-28)22-9-7-19-18-6-8-21-24(3,14-11-23(29)26(21)5)20(18)10-13-25(19,22)4/h16-22H,6-15H2,1-5H3/t18?,19?,20?,21-,22+,24-,25+/m1/s1
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n/an/a 2.20n/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))
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 2.30n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Steroid 5-alpha-reductase type I in human scalp homogenates


J Med Chem 43: 3718-35 (2000)


Article DOI: 10.1021/jm000945r
BindingDB Entry DOI: 10.7270/Q25B036J
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034135
PNG
(5-Bromo-pentanoic acid pentyl-((4aR,6aS,7S,11aR)-1...)
Show SMILES CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)CCCCBr
Show InChI InChI=1S/C29H49BrN2O2/c1-5-6-9-20-32(27(34)10-7-8-19-30)25-14-12-22-21-11-13-24-28(2,18-16-26(33)31(24)4)23(21)15-17-29(22,25)3/h21-25H,5-20H2,1-4H3/t21?,22?,23?,24-,25+,28-,29+/m1/s1
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n/an/a 2.40n/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))
BDBM50034142
PNG
(CHEMBL16863 | N-(3,3-Dimethyl-butyl)-N-((4aR,6aS,7...)
Show SMILES CN1[C@@H]2CCC3C4CC[C@H](N(CCC(C)(C)C)C=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C26H44N2O2/c1-24(2,3)15-16-28(17-29)22-10-8-19-18-7-9-21-25(4,14-12-23(30)27(21)6)20(18)11-13-26(19,22)5/h17-22H,7-16H2,1-6H3/t18?,19?,20?,21-,22+,25-,26+/m1/s1
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n/an/a 2.40n/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))
BDBM50057487
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15?,16?,17?,19-,21?,24+,25-/m1/s1
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n/an/a 2.40n/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))
BDBM50037916
PNG
((4aR,6aR,10R)-7-(1,5-Dimethyl-hexyl)-4a,6a,10-trim...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)C=C4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(29)28-23)22(25)12-14-26(20,21)5/h16-22,25H,7-15H2,1-6H3,(H,28,29)/t18?,19-,20?,21?,22?,25?,26+,27+/m0/s1
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n/an/a 2.5n/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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037920
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-4a,6a,10-trim...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H47NO/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(29)28-23)22(25)12-14-26(20,21)5/h17-23,25H,7-16H2,1-6H3,(H,28,29)/t18?,19-,20?,21?,22?,23?,25?,26+,27+/m0/s1
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n/an/a 2.60n/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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037923
PNG
((4aR,6aR)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethyl-he...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H45NO/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/h17-23H,6-16H2,1-5H3,(H,27,28)/t18?,19?,20?,21?,22?,23?,25-,26-/m1/s1
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n/an/a 2.60n/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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50037913
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-10-ethyl-4a,6...)
Show SMILES CC[C@H]1CC2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C28H49NO/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/h18-24,26H,7-17H2,1-6H3,(H,29,30)/t19?,20-,21?,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 2.70n/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))
BDBM50034157
PNG
(CHEMBL276320 | N-Phenyl-N-((4aR,6aS,7S,11aR)-1,4a,...)
Show SMILES CN1[C@@H]2CCC3C4CC[C@H](N(C(=O)c5ccccc5)c5ccccc5)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C32H40N2O2/c1-31-21-19-29(35)33(3)27(31)16-14-24-25-15-17-28(32(25,2)20-18-26(24)31)34(23-12-8-5-9-13-23)30(36)22-10-6-4-7-11-22/h4-13,24-28H,14-21H2,1-3H3/t24?,25?,26?,27-,28+,31-,32+/m1/s1
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n/an/a 2.90n/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))
BDBM50057477
PNG
(4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-a...)
Show SMILES CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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n/an/a 3n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined


Bioorg Med Chem Lett 8: 561-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00001-8
BindingDB Entry DOI: 10.7270/Q2571B5B
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034143
PNG
(CHEMBL277053 | N-Butyl-N-((4aR,6aS,7S,11aR)-1,4a,6...)
Show SMILES CCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H40N2O2/c1-5-6-15-26(16-27)21-10-8-18-17-7-9-20-23(2,14-12-22(28)25(20)4)19(17)11-13-24(18,21)3/h16-21H,5-15H2,1-4H3/t17?,18?,19?,20-,21+,23-,24+/m1/s1
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n/an/a 3.10n/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))
BDBM50034141
PNG
(CHEMBL16784 | N-Pentyl-N-((4aR,6aS,7S,11aR)-1,4a,6...)
Show SMILES CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)c1ccccc1
Show InChI InChI=1S/C31H46N2O2/c1-5-6-10-21-33(29(35)22-11-8-7-9-12-22)27-16-14-24-23-13-15-26-30(2,20-18-28(34)32(26)4)25(23)17-19-31(24,27)3/h7-9,11-12,23-27H,5-6,10,13-21H2,1-4H3/t23?,24?,25?,26-,27+,30-,31+/m1/s1
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n/an/a 3.20n/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))
BDBM50037922
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-1-ethyl-4a,6a...)
Show SMILES CCN1C2C[C@H](C)C3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C29H51NO/c1-8-30-25-18-21(5)27-23-13-12-22(20(4)11-9-10-19(2)3)28(23,6)16-14-24(27)29(25,7)17-15-26(30)31/h19-25,27H,8-18H2,1-7H3/t20?,21-,22?,23?,24?,25?,27?,28+,29+/m0/s1
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n/an/a 3.30n/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))
BDBM50034159
PNG
(CHEMBL278490 | N-Pentyl-N-((4aR,6aS,7S,11aR)-1,4a,...)
Show SMILES CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)CCC
Show InChI InChI=1S/C28H48N2O2/c1-6-8-9-19-30(26(32)10-7-2)24-14-12-21-20-11-13-23-27(3,18-16-25(31)29(23)5)22(20)15-17-28(21,24)4/h20-24H,6-19H2,1-5H3/t20?,21?,22?,23-,24+,27-,28+/m1/s1
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n/an/a 3.30n/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))
BDBM50057454
PNG
((4aR,6aR,7R,10S)-7-(1,5-Dimethyl-hexyl)-1-ethyl-4a...)
Show SMILES CCN1C2C[C@H](C)C3C4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C29H51NO/c1-8-30-25-18-21(5)27-23-13-12-22(20(4)11-9-10-19(2)3)28(23,6)16-14-24(27)29(25,7)17-15-26(30)31/h19-25,27H,8-18H2,1-7H3/t20?,21-,22+,23?,24?,25?,27?,28+,29+/m0/s1
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n/an/a 3.30n/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))
BDBM50070046
PNG
((4aR,10bR)-4,10b-Dimethyl-8-((E)-2-quinolin-3-yl-v...)
Show SMILES CN1[C@@H]2CCc3cc(\C=C\c4cnc5ccccc5c4)ccc3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C26H26N2O/c1-26-14-13-25(29)28(2)24(26)12-10-20-15-18(9-11-22(20)26)7-8-19-16-21-5-3-4-6-23(21)27-17-19/h3-9,11,15-17,24H,10,12-14H2,1-2H3/b8-7+/t24-,26-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]-T to [3H]-DHT in nuclear membrane preparations fr...


Bioorg Med Chem Lett 8: 395-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00035-3
BindingDB Entry DOI: 10.7270/Q2CN732C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218783
PNG
(CHEMBL308610)
Show SMILES C=CCc1c(OCc2ccccc2)ccc2ccc(=O)oc12
Show InChI InChI=1S/C19H16O3/c1-2-6-16-17(21-13-14-7-4-3-5-8-14)11-9-15-10-12-18(20)22-19(15)16/h2-5,7-12H,1,6,13H2
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n/an/a>4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218785
PNG
(CHEMBL76687)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1CC=C)C#C
Show InChI InChI=1S/C17H16O3/c1-5-7-13-14(20-17(3,4)6-2)10-8-12-9-11-15(18)19-16(12)13/h2,5,8-11H,1,7H2,3-4H3
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n/an/a>4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218784
PNG
(CHEMBL80175)
Show SMILES COc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C13H12O3/c1-3-4-10-11(15-2)7-5-9-6-8-12(14)16-13(9)10/h3,5-8H,1,4H2,2H3
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n/an/a>4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00429-2
BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034147
PNG
((4aR,6aS,7S,11aR)-1,4a,6a-Trimethyl-2-oxo-hexadeca...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16?,17?,18?,19-,20-,23+,24-/m1/s1
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n/an/a 4.10n/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))
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))
BDBM50034130
PNG
(CHEMBL17194 | N-Pentyl-N-((4aR,6aS,7S,11aR)-1,4a,6...)
Show SMILES CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)CC
Show InChI InChI=1S/C27H46N2O2/c1-6-8-9-18-29(24(30)7-2)23-13-11-20-19-10-12-22-26(3,17-15-25(31)28(22)5)21(19)14-16-27(20,23)4/h19-23H,6-18H2,1-5H3/t19?,20?,21?,22-,23+,26-,27+/m1/s1
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n/an/a 4.60n/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))
BDBM50037932
PNG
((4aR,6aR)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethyl-1,...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC4NC(=O)C=C[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/h14,16-23H,6-13,15H2,1-5H3,(H,27,28)/t18?,19?,20?,21?,22?,23?,25-,26-/m1/s1
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n/an/a 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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034132
PNG
(CHEMBL274276 | N-Propyl-N-((4aR,6aS,7S,11aR)-1,4a,...)
Show SMILES CCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H38N2O2/c1-5-14-25(15-26)20-9-7-17-16-6-8-19-22(2,13-11-21(27)24(19)4)18(16)10-12-23(17,20)3/h15-20H,5-14H2,1-4H3/t16?,17?,18?,19-,20+,22-,23+/m1/s1
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n/an/a 5.10n/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))
BDBM50034150
PNG
(CHEMBL16700 | N-(4-Methoxy-phenyl)-N-((4aR,6aS,7S,...)
Show SMILES COc1ccc(cc1)N([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)C(C)C
Show InChI InChI=1S/C30H44N2O3/c1-19(2)28(34)32(20-7-9-21(35-6)10-8-20)26-14-12-23-22-11-13-25-29(3,18-16-27(33)31(25)5)24(22)15-17-30(23,26)4/h7-10,19,22-26H,11-18H2,1-6H3/t22?,23?,24?,25-,26+,29-,30+/m1/s1
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n/an/a 5.40n/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))
BDBM50057478
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(32)31-21)16(24)8-9-19(24)23(33)30-20-6-4-3-5-18(20)26(27,28)29/h3-6,12,14-17,19,21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t15?,16?,17?,19-,21?,24+,25-/m1/s1
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n/an/a 5.60n/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))
BDBM50032784
PNG
((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(32)31-21)16(24)8-9-19(24)23(33)30-20-6-4-3-5-18(20)26(27,28)29/h3-6,12,14-17,19,21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t15?,16?,17?,19?,21?,24-,25+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Steroid 5-alpha-reductase type I


J Med Chem 38: 3189-92 (1995)


Article DOI: 10.1021/jm00017a001
BindingDB Entry DOI: 10.7270/Q2G161G8
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034140
PNG
(CHEMBL276527 | N-Benzyl-N-((4aR,6aS,7S,11aR)-1,4a,...)
Show SMILES CN1[C@@H]2CCC3C4CC[C@H](N(Cc5ccccc5)C=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C27H38N2O2/c1-26-16-14-25(31)28(3)23(26)11-9-20-21-10-12-24(27(21,2)15-13-22(20)26)29(18-30)17-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3/t20?,21?,22?,23-,24+,26-,27+/m1/s1
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n/an/a 5.60n/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))
BDBM50037915
PNG
((4aR,6aR,10S)-7-(1,5-Dimethyl-hexyl)-10-ethyl-1,4a...)
Show SMILES CC[C@H]1CC2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C29H51NO/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/h19-25,27H,8-18H2,1-7H3/t20?,21-,22?,23?,24?,25?,27?,28+,29+/m0/s1
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n/an/a 5.70n/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
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