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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50035151   
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
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 490n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 490n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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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n/an/a 620n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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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n/an/a 620n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 820n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 820n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 990n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 990n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 1.30E+3n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 1.30E+3n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 8.40E+3n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 8.40E+3n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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>1.36E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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>1.49E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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>1.84E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50103875
PNG
(8-Allyl-7-(1,1-dimethyl-allyloxy)-chromen-2-one | ...)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1CC=C)C=C
Show InChI InChI=1S/C17H18O3/c1-5-7-13-14(20-17(3,4)6-2)10-8-12-9-11-15(18)19-16(12)13/h5-6,8-11H,1-2,7H2,3-4H3
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n/an/a 5.03E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50103875
PNG
(8-Allyl-7-(1,1-dimethyl-allyloxy)-chromen-2-one | ...)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1CC=C)C=C
Show InChI InChI=1S/C17H18O3/c1-5-7-13-14(20-17(3,4)6-2)10-8-12-9-11-15(18)19-16(12)13/h5-6,8-11H,1-2,7H2,3-4H3
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n/an/a 5.03E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 |r,c:18|
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 5.30E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(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 |r,c:18|
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 5.30E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50218787
PNG
(CHEMBL77167)
Show SMILES CC(=O)COc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C15H14O4/c1-3-4-12-13(18-9-10(2)16)7-5-11-6-8-14(17)19-15(11)12/h3,5-8H,1,4,9H2,2H3
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n/an/a>7.74E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50218789
PNG
(CHEMBL77117)
Show SMILES OCCOc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C14H14O4/c1-2-3-11-12(17-9-8-15)6-4-10-5-7-13(16)18-14(10)11/h2,4-7,15H,1,3,8-9H2
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n/an/a>8.12E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50218788
PNG
(CHEMBL77649)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1)C#C
Show InChI InChI=1S/C14H12O3/c1-4-14(2,3)17-11-7-5-10-6-8-13(15)16-12(10)9-11/h1,5-9H,2-3H3
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n/an/a>8.76E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50366103
PNG
(CHEMBL432745)
Show SMILES C=CCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2
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PubMed
n/an/a>9.89E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50143207
PNG
(CHEMBL308819)
Show SMILES O=c1ccc2ccc(OCC#C)cc2o1
Show InChI InChI=1S/C12H8O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h1,3-6,8H,7H2
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n/an/a>9.99E+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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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PubMed
n/an/a>1.23E+5n/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)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair