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PubMed code 26780831

Compile data set for download or QSAR
Found 8 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 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141090
PNG
(CHEMBL3753791)
Show SMILES CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(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
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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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141068
PNG
(CHEMBL3754525)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H26N4O/c1-19-9-7-12(18-21-23-24-22-18)11-13(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,11,14-16H,4-10H2,1-2H3,(H,21,22,23,24)/t14-,15-,16-,19-,20-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141093
PNG
(CHEMBL3754321)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC(=O)N2CC=C
Show InChI InChI=1S/C23H31N5O/c1-4-13-28-20(29)8-7-19-17-6-5-16-14-15(21-24-26-27-25-21)9-11-22(16,2)18(17)10-12-23(19,28)3/h4-5,14,17-19H,1,6-13H2,2-3H3,(H,24,25,26,27)/t17-,18+,19+,22+,23+/m1/s1
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n/an/a 157n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141091
PNG
(CHEMBL3752475)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)c3nnn[nH]3)[C@@H]1CCC(=O)N2
Show InChI InChI=1S/C20H27N5O/c1-19-9-7-12(18-22-24-25-23-18)11-13(19)3-4-14-15(19)8-10-20(2)16(14)5-6-17(26)21-20/h3,11,14-16H,4-10H2,1-2H3,(H,21,26)(H,22,23,24,25)/t14-,15+,16+,19+,20+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50141092
PNG
(CHEMBL3753825)
Show SMILES CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C21H29N5O/c1-20-10-8-13(19-22-24-25-23-19)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(27)26(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,22,23,24,25)/t15-,16+,17+,20+,21+/m1/s1
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n/an/a 274n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(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
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 453n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50141090
PNG
(CHEMBL3753791)
Show SMILES CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
Show InChI InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1
UniProtKB/SwissProt

GoogleScholar
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PC sid
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Article
PubMed
n/an/a 547n/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by...


Bioorg Med Chem 24: 779-88 (2016)


Article DOI: 10.1016/j.bmc.2015.12.048
BindingDB Entry DOI: 10.7270/Q21G0P3C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%