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Compile Data Set for Download or QSAR

Found 13 hits of ph data with Target = '5α-Reductase 1 (5α-R1)'   
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))
BDBM243078
PNG
(17-Oxaandrost-5-ene-3β-yl-benzoate (1))
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccccc3)C1CCC2=O
Show InChI InChI=1S/C26H32O3/c1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h3-8,19-22H,9-16H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
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UniChem
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n/an/a 1.00E+3n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243079
PNG
(17-Oxaandrost-5-ene-3β-yl-p-fluorobenzoate (2...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(F)cc3)C1CCC2=O
Show InChI InChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
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UniChem
Article
PubMed
n/an/a 900n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243080
PNG
(17-Oxaandrost-5-ene-3β-yl-p-chlorobenzoate (3...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Cl)cc3)C1CCC2=O
Show InChI InChI=1S/C26H31ClO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
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UniChem
Article
PubMed
n/an/a 5.00E+3n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243081
PNG
(17-Oxaandrost-5-ene-3β-yl-p-bromobenzoate (4))
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Br)cc3)C1CCC2=O
Show InChI InChI=1S/C26H31BrO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
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UniChem
Article
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n/an/a 800n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243082
PNG
(17-Oxaandrost-5-ene-3β-yl-p-iodobenzoate (5))
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(I)cc3)C1CCC2=O
Show InChI InChI=1S/C26H31IO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243083
PNG
(17-Oxaandrost-5-ene-3β−yl-p-methylbenzo...)
Show SMILES Cc1ccc(cc1)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1
Show InChI InChI=1S/C27H34O3/c1-17-4-6-18(7-5-17)25(29)30-20-12-14-26(2)19(16-20)8-9-21-22-10-11-24(28)27(22,3)15-13-23(21)26/h4-8,20-23H,9-16H2,1-3H3/t20-,21?,22?,23?,26-,27-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.00E+3n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
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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Article
PubMed
n/an/a 630n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243085
PNG
(17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(F)cc3)C1CC(C=O)=C2Cl
Show InChI InChI=1S/C27H30ClFO3/c1-26-11-9-20(32-25(31)16-3-6-19(29)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)28/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 700n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243086
PNG
(17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Cl)cc3)C1CC(C=O)=C2Cl
Show InChI InChI=1S/C27H30Cl2O3/c1-26-11-9-20(32-25(31)16-3-6-19(28)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)29/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243087
PNG
(17-Chloro-16-formylandros-5,16-diene-3β-yl-p-...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Br)cc3)C1CC(C=O)=C2Cl
Show InChI InChI=1S/C27H30BrClO3/c1-26-11-9-20(32-25(31)16-3-6-19(28)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)29/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243088
PNG
(17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(I)cc3)C1CC(C=O)=C2Cl
Show InChI InChI=1S/C27H30ClIO3/c1-26-11-9-20(32-25(31)16-3-6-19(29)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)28/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 550n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243089
PNG
(17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...)
Show SMILES Cc1ccc(cc1)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC(C=O)=C4Cl)C3CC=C2C1
Show InChI InChI=1S/C28H33ClO3/c1-17-4-6-18(7-5-17)26(31)32-21-10-12-27(2)20(15-21)8-9-22-23(27)11-13-28(3)24(22)14-19(16-30)25(28)29/h4-8,16,21-24H,9-15H2,1-3H3/t21-,22?,23?,24?,27-,28-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM243084
PNG
(17-Chloro-16-formylandrost-5,16-diene-3β-yl-b...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccccc3)C1CC(C=O)=C2Cl
Show InChI InChI=1S/C27H31ClO3/c1-26-12-10-20(31-25(30)17-6-4-3-5-7-17)15-19(26)8-9-21-22(26)11-13-27(2)23(21)14-18(16-29)24(27)28/h3-8,16,20-23H,9-15H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/a7.5n/a



National University of Mexico City



Assay Description
The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...


J Enzyme Inhib Med Chem 28: 1247-54 (2013)


Article DOI: 10.3109/14756366.2012.729827
BindingDB Entry DOI: 10.7270/Q2SX6C4P
More data for this
Ligand-Target Pair