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PubMed code 22776417

Compile data set for download or QSAR
Found 7 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))
BDBM50396331
PNG
(CHEMBL2172644)
Show SMILES CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C22H31NO3/c1-4-23-19(24)8-7-18-16-6-5-15-13-14(20(25)26)9-11-21(15,2)17(16)10-12-22(18,23)3/h5,13,16-18H,4,6-12H2,1-3H3,(H,25,26)/t16-,17+,18+,21+,22+/m1/s1
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PubMed
n/an/a 22.1n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396329
PNG
(CHEMBL2172647)
Show SMILES CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C25H35NO5/c1-4-31-22(28)11-14-26-21(27)8-7-20-18-6-5-17-15-16(23(29)30)9-12-24(17,2)19(18)10-13-25(20,26)3/h5,15,18-20H,4,6-14H2,1-3H3,(H,29,30)/t18-,19+,20+,24+,25+/m1/s1
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PubMed
n/an/a 26.5n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
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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PubMed
n/an/a 30.3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396332
PNG
(CHEMBL2172643)
Show SMILES CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Show InChI InChI=1S/C21H29NO3/c1-20-10-8-13(19(24)25)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(23)22(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,24,25)/t15-,16+,17+,20+,21+/m1/s1
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n/an/a 54.1n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396330
PNG
(CHEMBL2172645)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CCC(=O)N2CC=C
Show InChI InChI=1S/C23H31NO3/c1-4-13-24-20(25)8-7-19-17-6-5-16-14-15(21(26)27)9-11-22(16,2)18(17)10-12-23(19,24)3/h4-5,14,17-19H,1,6-13H2,2-3H3,(H,26,27)/t17-,18+,19+,22+,23+/m1/s1
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n/an/a 72.8n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50396328
PNG
(CHEMBL2172650)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@H]34)C(O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H24O3/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h2,10,13-16H,3-9H2,1H3,(H,21,22)/t13-,14+,15+,16-,19-/m0/s1
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n/an/a 213n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
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 453n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human type-1 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis


Eur J Med Chem 54: 728-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.026
BindingDB Entry DOI: 10.7270/Q26T0NSX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%