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PubMed code 10987415

Compile data set for download or QSAR
Found 18 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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057479
PNG
(7-Bromo-9,10-dihydro-phenanthrene-2-carboxylic aci...)
Show SMILES OC(=O)c1ccc-2c(CCc3cc(Br)ccc-23)c1
Show InChI InChI=1S/C15H11BrO2/c16-12-4-6-14-10(8-12)2-1-9-7-11(15(17)18)3-5-13(9)14/h3-8H,1-2H2,(H,17,18)
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26n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(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



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50070051
PNG
((4aR,10bR)-4,10b-Dimethyl-8-((E)-styryl)-1,4,4a,5,...)
Show SMILES CN1[C@@H]2CCc3cc(\C=C\c4ccccc4)ccc3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C23H25NO/c1-23-15-14-22(25)24(2)21(23)13-11-19-16-18(10-12-20(19)23)9-8-17-6-4-3-5-7-17/h3-10,12,16,21H,11,13-15H2,1-2H3/b9-8+/t21-,23-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091707
PNG
(1-Methyl-5-[4-((E)-styryl)-phenyl]-piperidin-2-one...)
Show SMILES CN1CC(CCC1=O)c1ccc(\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C20H21NO/c1-21-15-19(13-14-20(21)22)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-12,19H,13-15H2,1H3/b8-7+
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n/an/a 107n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091704
PNG
((R)-8-Chloro-4,10b-dimethyl-1,4,6,10b-tetrahydro-2...)
Show SMILES CN1C(=O)CC[C@@]2(C)C1=CCc1cc(Cl)ccc21
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/t15-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091706
PNG
(7-((E)-Styryl)-9,10-dihydro-phenanthrene-2-carboxy...)
Show SMILES OC(=O)c1ccc-2c(CCc3cc(\C=C\c4ccccc4)ccc-23)c1
Show InChI InChI=1S/C23H18O2/c24-23(25)20-11-13-22-19(15-20)10-9-18-14-17(8-12-21(18)22)7-6-16-4-2-1-3-5-16/h1-8,11-15H,9-10H2,(H,24,25)/b7-6+
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n/an/a 152n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50070051
PNG
((4aR,10bR)-4,10b-Dimethyl-8-((E)-styryl)-1,4,4a,5,...)
Show SMILES CN1[C@@H]2CCc3cc(\C=C\c4ccccc4)ccc3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C23H25NO/c1-23-15-14-22(25)24(2)21(23)13-11-19-16-18(10-12-20(19)23)9-8-17-6-4-3-5-7-17/h3-10,12,16,21H,11,13-15H2,1-2H3/b9-8+/t21-,23-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its inhibitory activity against Steroid 5-alpha-reductase type 2


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091708
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=S
Show InChI InChI=1S/C15H18ClNS/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 183n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091710
PNG
(1-Methyl-5-(4-phenylazo-phenyl)-piperidin-2-one | ...)
Show SMILES CN1CC(CCC1=O)c1ccc(cc1)\N=N\c1ccccc1
Show InChI InChI=1S/C18H19N3O/c1-21-13-15(9-12-18(21)22)14-7-10-17(11-8-14)20-19-16-5-3-2-4-6-16/h2-8,10-11,15H,9,12-13H2,1H3/b20-19+
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n/an/a 302n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50091706
PNG
(7-((E)-Styryl)-9,10-dihydro-phenanthrene-2-carboxy...)
Show SMILES OC(=O)c1ccc-2c(CCc3cc(\C=C\c4ccccc4)ccc-23)c1
Show InChI InChI=1S/C23H18O2/c24-23(25)20-11-13-22-19(15-20)10-9-18-14-17(8-12-21(18)22)7-6-16-4-2-1-3-5-16/h1-8,11-15H,9-10H2,(H,24,25)/b7-6+
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n/an/a 340n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its inhibitory activity against Steroid 5-alpha-reductase type 2


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091705
PNG
((R)-8-Chloro-4,10b-dimethyl-1,4,6,10b-tetrahydro-2...)
Show SMILES CN1C(=S)CC[C@@]2(C)C1=CCc1cc(Cl)ccc21
Show InChI InChI=1S/C15H16ClNS/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/t15-/m1/s1
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n/an/a 377n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(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



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50091710
PNG
(1-Methyl-5-(4-phenylazo-phenyl)-piperidin-2-one | ...)
Show SMILES CN1CC(CCC1=O)c1ccc(cc1)\N=N\c1ccccc1
Show InChI InChI=1S/C18H19N3O/c1-21-13-15(9-12-18(21)22)14-7-10-17(11-8-14)20-19-16-5-3-2-4-6-16/h2-8,10-11,15H,9,12-13H2,1H3/b20-19+
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n/an/a 579n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its inhibitory activity against Steroid 5-alpha-reductase type 2


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50091707
PNG
(1-Methyl-5-[4-((E)-styryl)-phenyl]-piperidin-2-one...)
Show SMILES CN1CC(CCC1=O)c1ccc(\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C20H21NO/c1-21-15-19(13-14-20(21)22)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-12,19H,13-15H2,1H3/b8-7+
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n/an/a 617n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its inhibitory activity against Steroid 5-alpha-reductase type 2


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091703
PNG
((4aR,10bR)-4-Methyl-1,4,4a,5,6,10b-hexahydro-2H-be...)
Show SMILES CN1[C@@H]2CCc3ccccc3[C@H]2CCC1=S
Show InChI InChI=1S/C14H17NS/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 1.45E+3n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091709
PNG
(5-(4-Chloro-phenyl)-1-methyl-piperidin-2-one | CHE...)
Show SMILES CN1CC(CCC1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H14ClNO/c1-14-8-10(4-7-12(14)15)9-2-5-11(13)6-3-9/h2-3,5-6,10H,4,7-8H2,1H3
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n/an/a 1.69E+3n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091702
PNG
(1-Methyl-5-phenyl-piperidin-2-one | CHEMBL55261)
Show SMILES CN1CC(CCC1=O)c1ccccc1
Show InChI InChI=1S/C12H15NO/c1-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
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n/an/a 2.48E+3n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50091711
PNG
(5-(4-Chloro-phenyl)-1-methyl-piperidine-2-thione |...)
Show SMILES CN1CC(CCC1=S)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H14ClNS/c1-14-8-10(4-7-12(14)15)9-2-5-11(13)6-3-9/h2-3,5-6,10H,4,7-8H2,1H3
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n/an/a 3.36E+3n/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Steroid 5-alpha-reductase type I


Bioorg Med Chem Lett 10: 1909-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00368-1
BindingDB Entry DOI: 10.7270/Q2M044PB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%