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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'darienzo' and Initial = 'cj'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50205111
PNG
(3-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(Cl)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C14H12ClN3O3/c1-7-8(6-16)2-3-9(11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205116
PNG
(2-bromo-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES Cc1c(Br)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12BrN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205114
PNG
(2-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(F)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12FN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205096
PNG
(2-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1)c2=O
Show InChI InChI=1S/C13H10ClN3O3/c14-9-5-8(2-1-7(9)6-15)17-12(19)11-10(18)3-4-16(11)13(17)20/h1-2,5,10,18-19H,3-4H2/t10-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205100
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(ccc(C#N)c1C(F)(F)F)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12F3N3O3/c1-7-9(3-2-8(6-19)11(7)15(16,17)18)21-13(23)12-10(22)4-5-20(12)14(21)24/h2-3,10,22-23H,4-5H2,1H3/t10-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205113
PNG
(2-chloro-3-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1F)c2=O
Show InChI InChI=1S/C13H9ClFN3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O
Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205102
PNG
(3-ethyl-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES CCc1c(ccc(C#N)c1C(F)(F)F)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C16H14F3N3O3/c1-2-9-10(4-3-8(7-20)12(9)16(17,18)19)22-14(24)13-11(23)5-6-21(13)15(22)25/h3-4,11,23-24H,2,5-6H2,1H3/t11-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205103
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES COc1c(C)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H15N3O4/c1-8-10(4-3-9(7-16)13(8)22-2)18-14(20)12-11(19)5-6-17(12)15(18)21/h3-4,11,19-20H,5-6H2,1-2H3/t11-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205104
PNG
(2,3-difluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetra...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(F)c1F)c2=O
Show InChI InChI=1S/C13H9F2N3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205098
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(C)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H15N3O3/c1-8-9(2)11(4-3-10(8)7-16)18-14(20)13-12(19)5-6-17(13)15(18)21/h3-4,12,19-20H,5-6H2,1-2H3/t12-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205107
PNG
(3-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES COc1c(Cl)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C14H12ClN3O4/c1-22-12-7(6-16)2-3-8(10(12)15)18-13(20)11-9(19)4-5-17(11)14(18)21/h2-3,9,19-20H,4-5H2,1H3/t9-/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205101
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(c1)C(F)(F)F)c2=O
Show InChI InChI=1S/C14H10F3N3O3/c15-14(16,17)9-5-8(2-1-7(9)6-18)20-12(22)11-10(21)3-4-19(11)13(20)23/h1-2,5,10,21-22H,3-4H2/t10-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205110
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES COc1c(ccc(C#N)c1C(F)(F)F)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12F3N3O4/c1-25-12-8(3-2-7(6-19)10(12)15(16,17)18)21-13(23)11-9(22)4-5-20(11)14(21)24/h2-3,9,22-23H,4-5H2,1H3/t9-/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205112
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(ccc(C#N)c1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12N4O3/c1-8-10(7-17)9(6-16)2-3-11(8)19-14(21)13-12(20)4-5-18(13)15(19)22/h2-3,12,20-21H,4-5H2,1H3/t12-/m1/s1
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8n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205099
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES COc1c(C)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C15H15N3O4/c1-8-9(7-16)3-4-10(13(8)22-2)18-14(20)12-11(19)5-6-17(12)15(18)21/h3-4,11,19-20H,5-6H2,1-2H3/t11-/m1/s1
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8.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205115
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1cc(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H13N3O3/c1-8-6-9(7-15)2-3-10(8)17-13(19)12-11(18)4-5-16(12)14(17)20/h2-3,6,11,18-19H,4-5H2,1H3/t11-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205097
PNG
(3-ethyl-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES CCc1cc(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C15H15N3O3/c1-2-10-7-9(8-16)3-4-11(10)18-14(20)13-12(19)5-6-17(13)15(18)21/h3-4,7,12,19-20H,2,5-6H2,1H3/t12-/m1/s1
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14n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205108
PNG
(8-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3cccnc13)c2=O
Show InChI InChI=1S/C16H12N4O3/c17-8-9-3-4-11(13-10(9)2-1-6-18-13)20-15(22)14-12(21)5-7-19(14)16(20)23/h1-4,6,12,21-22H,5,7H2/t12-/m1/s1
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21n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205106
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES COc1cc(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C14H13N3O4/c1-21-11-6-9(3-2-8(11)7-15)17-13(19)12-10(18)4-5-16(12)14(17)20/h2-3,6,10,18-19H,4-5H2,1H3/t10-/m1/s1
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24n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205105
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(cc1)C#N)c2=O
Show InChI InChI=1S/C13H11N3O3/c14-7-8-1-3-9(4-2-8)16-12(18)11-10(17)5-6-15(11)13(16)19/h1-4,10,17-18H,5-6H2/t10-/m1/s1
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34n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205109
PNG
(5-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-pyrrolo...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(c1)-c1ccccc1)c2=O
Show InChI InChI=1S/C19H15N3O3/c20-11-13-6-7-14(10-15(13)12-4-2-1-3-5-12)22-18(24)17-16(23)8-9-21(17)19(22)25/h1-7,10,16,23-24H,8-9H2/t16-/m1/s1
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48n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22158
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methy...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1nnnn1C
Show InChI InChI=1S/C23H28FN7O4/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)30(3)23-27-28-29-31(23)4/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1
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n/an/a 0.5n/a 1.40n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22157
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1...)
Show SMILES CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C22H26FN7O4/c1-12(2)19-17(9-8-15(31)10-16(32)11-18(33)34)20(13-4-6-14(23)7-5-13)25-21(24-19)26-22-27-28-29-30(22)3/h4-9,12,15-16,31-32H,10-11H2,1-3H3,(H,33,34)(H,24,25,26,27,29)/b9-8+/t15-,16-/m1/s1
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n/an/a 0.900n/a 1.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22160
PNG
(pyrazole compound, 14a | sodium 5-({5-[(1E,3S,5R)-...)
Show SMILES CC(C)c1nc(Nc2cc(nn2C)C(O)=O)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C25H28FN5O6/c1-13(2)22-18(9-8-16(32)10-17(33)11-21(34)35)23(14-4-6-15(26)7-5-14)29-25(28-22)27-20-12-19(24(36)37)30-31(20)3/h4-9,12-13,16-17,32-33H,10-11H2,1-3H3,(H,34,35)(H,36,37)(H,27,28,29)/b9-8+/t16-,17-/m1/s1
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n/an/a 0.900n/a 13.7n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22163
PNG
(BMS-644950 | sodium (3R,5S,6E)-7-[4-(4-fluoropheny...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1ncnn1C
Show InChI InChI=1S/C24H29FN6O4/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)30(3)24-26-13-27-31(24)4/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1
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n/an/a 1.40n/a 3.95n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22154
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-p...)
Show SMILES CC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29)/b9-8+/t17-,18-/m1/s1
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n/an/a 1.80n/a 3.70n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22152
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ccnn1C)S(C)(=O)=O
Show InChI InChI=1S/C25H30FN5O6S/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)29-25(28-23)31(38(4,36)37)21-11-12-27-30(21)3/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
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n/an/a 2.20n/a 5.40n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22147
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(1,2-oxazol-3-y...)
Show SMILES CC(C)c1nc(Nc2ccon2)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C23H25FN4O5/c1-13(2)21-18(8-7-16(29)11-17(30)12-20(31)32)22(14-3-5-15(24)6-4-14)27-23(26-21)25-19-9-10-33-28-19/h3-10,13,16-17,29-30H,11-12H2,1-2H3,(H,31,32)(H,25,26,27,28)/b8-7+/t16-,17-/m1/s1
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n/an/a 2.30n/a 1.40n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22150
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-p...)
Show SMILES CC(C)c1nc(Nc2ccnn2C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)29-24(28-22)27-20-10-11-26-30(20)3/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,27,28,29)/b9-8+/t17-,18-/m1/s1
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n/an/a 2.40n/a 1.30n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22151
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methy...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1ccnn1C
Show InChI InChI=1S/C25H30FN5O4/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)29-25(28-23)30(3)21-11-12-27-31(21)4/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
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n/an/a 2.5n/a 2.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22155
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methy...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1ccn(C)n1
Show InChI InChI=1S/C25H30FN5O4/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)28-25(27-23)31(4)21-11-12-30(3)29-21/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
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n/an/a 2.5n/a 1.20n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22162
PNG
(sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-me...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ncnn1C)S(C)(=O)=O
Show InChI InChI=1S/C24H29FN6O6S/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)31(38(4,36)37)24-26-13-27-30(24)3/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1
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n/an/a 2.90n/a 7.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22161
PNG
(sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-meth...)
Show SMILES CC(C)c1nc(Nc2ncnn2C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C23H27FN6O4/c1-13(2)20-18(9-8-16(31)10-17(32)11-19(33)34)21(14-4-6-15(24)7-5-14)28-22(27-20)29-23-25-12-26-30(23)3/h4-9,12-13,16-17,31-32H,10-11H2,1-3H3,(H,33,34)(H,25,26,27,28,29)/b9-8+/t16-,17-/m1/s1
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n/an/a 3n/a 3.70n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18372
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O
Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
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n/an/a 3.10n/a 0.600n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22156
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ccn(C)n1)S(C)(=O)=O
Show InChI InChI=1S/C25H30FN5O6S/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)28-25(27-23)31(38(4,36)37)21-11-12-30(3)29-21/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
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n/an/a 3.70n/a 7.70n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22159
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1nnnn1C)S(C)(=O)=O
Show InChI InChI=1S/C23H28FN7O6S/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)31(38(4,36)37)23-27-28-29-30(23)3/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1
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n/an/a 4.20n/a 1n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18375
PNG
((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Show InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 4.30n/a 6.20n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22164
PNG
((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
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n/an/a 6.20n/a 2.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22146
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,...)
Show SMILES CC(C)c1nc(Nc2nsc(n2)-c2ccccc2)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C28H28FN5O4S/c1-16(2)24-22(13-12-20(35)14-21(36)15-23(37)38)25(17-8-10-19(29)11-9-17)31-27(30-24)33-28-32-26(39-34-28)18-6-4-3-5-7-18/h3-13,16,20-21,35-36H,14-15H2,1-2H3,(H,37,38)(H,30,31,33,34)/b13-12+/t20-,21-/m1/s1
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n/an/a 6.90n/a 7.70n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22148
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1,2-oxa...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1ccon1
Show InChI InChI=1S/C24H27FN4O5/c1-14(2)22-19(9-8-17(30)12-18(31)13-21(32)33)23(15-4-6-16(25)7-5-15)27-24(26-22)29(3)20-10-11-34-28-20/h4-11,14,17-18,30-31H,12-13H2,1-3H3,(H,32,33)/b9-8+/t17-,18-/m1/s1
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n/an/a 7n/a 9n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18376
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)...)
Show SMILES COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C
Show InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
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n/an/a 9.80n/a 2.30n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22153
PNG
((3R,5S,6E)-7-{2-[(3-tert-butyl-1-methyl-1H-pyrazol...)
Show SMILES CC(C)c1nc(Nc2cc(nn2C)C(C)(C)C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C28H36FN5O4/c1-16(2)25-21(12-11-19(35)13-20(36)14-24(37)38)26(17-7-9-18(29)10-8-17)32-27(31-25)30-23-15-22(28(3,4)5)33-34(23)6/h7-12,15-16,19-20,35-36H,13-14H2,1-6H3,(H,37,38)(H,30,31,32)/b12-11+/t19-,20-/m1/s1
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n/an/a 12.4n/a 1.90n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM20688
PNG
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Show InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
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n/an/a 31.6n/a 29n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22149
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1,2-oxazol-...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ccon1)S(C)(=O)=O
Show InChI InChI=1S/C24H27FN4O7S/c1-14(2)22-19(9-8-17(30)12-18(31)13-21(32)33)23(15-4-6-16(25)7-5-15)27-24(26-22)29(37(3,34)35)20-10-11-36-28-20/h4-11,14,17-18,30-31H,12-13H2,1-3H3,(H,32,33)/b9-8+/t17-,18-/m1/s1
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n/an/a 33n/a 5.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205097
PNG
(3-ethyl-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES CCc1cc(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C15H15N3O3/c1-2-10-7-9(8-16)3-4-11(10)18-14(20)13-12(19)5-6-17(13)15(18)21/h3-4,7,12,19-20H,2,5-6H2,1H3/t12-/m1/s1
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n/an/an/an/a 79n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205105
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(cc1)C#N)c2=O
Show InChI InChI=1S/C13H11N3O3/c14-7-8-1-3-9(4-2-8)16-12(18)11-10(17)5-6-15(11)13(16)19/h1-4,10,17-18H,5-6H2/t10-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O
Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1
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n/an/an/an/a 2.30n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205104
PNG
(2,3-difluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetra...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(F)c1F)c2=O
Show InChI InChI=1S/C13H9F2N3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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n/an/an/an/a 47n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
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