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Compile Data Set for Download or QSAR

Found 495 hits with Last Name = 'rowlands' and Initial = 'mg'   
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50405683
PNG
(CHEMBL174909)
Show SMILES CCCCN1C(=O)C2CC2(C1=O)c1ccc(N)cc1
Show InChI InChI=1/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione


J Med Chem 31: 971-6 (1988)


Article DOI: 10.1021/jm00400a014
BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50011767
PNG
(1-(4-Amino-phenyl)-3-pentyl-3-aza-bicyclo[3.1.0]he...)
Show SMILES CCCCCN1C(=O)C2CC2(C1=O)c1ccc(N)cc1
Show InChI InChI=1/C16H20N2O2/c1-2-3-4-9-18-14(19)13-10-16(13,15(18)20)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,17H2,1H3
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20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 androstenedione


J Med Chem 31: 971-6 (1988)


Article DOI: 10.1021/jm00400a014
BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50405688
PNG
(CHEMBL174407)
Show SMILES CCCN1C(=O)C2CC2(C1=O)c1ccc(N)cc1
Show InChI InChI=1/C14H16N2O2/c1-2-7-16-12(17)11-8-14(11,13(16)18)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8,15H2,1H3
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50n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 androstenedione


J Med Chem 31: 971-6 (1988)


Article DOI: 10.1021/jm00400a014
BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50024544
PNG
(3-Octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCCCCCCCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1/C18H26N2O2/c1-2-3-4-5-6-7-11-18(15-9-13-19-14-10-15)12-8-16(21)20-17(18)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,20,21,22)
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90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50015983
PNG
((S)-3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCCN1C(=O)CCC(CC)(C1=O)c1ccncc1
Show InChI InChI=1/C20H30N2O2/c1-3-5-6-7-8-9-16-22-18(23)10-13-20(4-2,19(22)24)17-11-14-21-15-12-17/h11-12,14-15H,3-10,13,16H2,1-2H3
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with testosterone


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50024544
PNG
(3-Octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCCCCCCCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1/C18H26N2O2/c1-2-3-4-5-6-7-11-18(15-9-13-19-14-10-15)12-8-16(21)20-17(18)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,20,21,22)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50015983
PNG
((S)-3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCCN1C(=O)CCC(CC)(C1=O)c1ccncc1
Show InChI InChI=1/C20H30N2O2/c1-3-5-6-7-8-9-16-22-18(23)10-13-20(4-2,19(22)24)17-11-14-21-15-12-17/h11-12,14-15H,3-10,13,16H2,1-2H3
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480n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) for Cytochrome P450 19A1


J Med Chem 28: 200-4 (1985)


Article DOI: 10.1021/jm00380a009
BindingDB Entry DOI: 10.7270/Q2WM1FK8
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/s2
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase Cytochrome P450 19A1


J Med Chem 26: 50-4 (1983)


Article DOI: 10.1021/jm00355a011
BindingDB Entry DOI: 10.7270/Q2V125CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human placental cytochrome P450 19A1


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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680n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)


J Med Chem 29: 520-3 (1986)


Article DOI: 10.1021/jm00154a016
BindingDB Entry DOI: 10.7270/Q28051MG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50025155
PNG
(3-(4-Amino-phenyl)-3-methyl-pyrrolidine-2,5-dione ...)
Show SMILES CC1(CC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C11H12N2O2/c1-11(6-9(14)13-10(11)15)7-2-4-8(12)5-3-7/h2-5H,6,12H2,1H3,(H,13,14,15)
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)


J Med Chem 29: 520-3 (1986)


Article DOI: 10.1021/jm00154a016
BindingDB Entry DOI: 10.7270/Q28051MG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50025152
PNG
(3-(4-Amino-phenyl)-3-ethyl-pyrrolidine-2,5-dione |...)
Show SMILES CCC1(CC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C12H14N2O2/c1-2-12(7-10(15)14-11(12)16)8-3-5-9(13)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,15,16)
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)


J Med Chem 29: 520-3 (1986)


Article DOI: 10.1021/jm00154a016
BindingDB Entry DOI: 10.7270/Q28051MG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) for Cytochrome P450 19A1


J Med Chem 28: 200-4 (1985)


Article DOI: 10.1021/jm00380a009
BindingDB Entry DOI: 10.7270/Q2WM1FK8
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50011760
PNG
(1-(4-Amino-phenyl)-3-aza-bicyclo[3.1.0]hexane-2,4-...)
Show SMILES Nc1ccc(cc1)C12CC1C(=O)NC2=O
Show InChI InChI=1/C11H10N2O2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5,12H2,(H,13,14,15)
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1.20E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 androstenedione


J Med Chem 31: 971-6 (1988)


Article DOI: 10.1021/jm00400a014
BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50025151
PNG
(3-(4-Amino-phenyl)-1-methyl-pyrrolidine-2,5-dione ...)
Show SMILES CN1C(=O)CC(C1=O)c1ccc(N)cc1
Show InChI InChI=1/C11H12N2O2/c1-13-10(14)6-9(11(13)15)7-2-4-8(12)5-3-7/h2-5,9H,6,12H2,1H3
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1.75E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 microM (Km=0.13 uM)


J Med Chem 29: 520-3 (1986)


Article DOI: 10.1021/jm00154a016
BindingDB Entry DOI: 10.7270/Q28051MG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50025153
PNG
(3-(4-Amino-phenyl)-1,3-dimethyl-pyrrolidine-2,5-di...)
Show SMILES CN1C(=O)CC(C)(C1=O)c1ccc(N)cc1
Show InChI InChI=1/C12H14N2O2/c1-12(7-10(15)14(2)11(12)16)8-3-5-9(13)6-4-8/h3-6H,7,13H2,1-2H3
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1.75E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 microM (Km=0.13 uM)


J Med Chem 29: 520-3 (1986)


Article DOI: 10.1021/jm00154a016
BindingDB Entry DOI: 10.7270/Q28051MG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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1.80E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with testosterone


J Med Chem 31: 971-6 (1988)


Article DOI: 10.1021/jm00400a014
BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50228778
PNG
(4,4''-Dihydroxyoctafluoroazobenzene | CHEMBL79036)
Show SMILES Oc1c(F)c(F)c(\N=N\c2c(F)c(F)c(O)c(F)c2F)c(F)c1F
Show InChI InChI=1S/C12H2F8N2O2/c13-1-5(17)11(23)6(18)2(14)9(1)21-22-10-3(15)7(19)12(24)8(20)4(10)16/h23-24H/b22-21+
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4.00E+3n/an/an/an/an/an/a7.4n/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding constant of Testosterone-5 alpha-reductase activity at pH 7.4


J Med Chem 33: 2452-5 (1990)


Article DOI: 10.1021/jm00171a019
BindingDB Entry DOI: 10.7270/Q2ZS2VGM
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50015844
PNG
(2,3,5,6-Tetrafluoro-4-pentafluorophenylazo-phenol ...)
Show SMILES Oc1c(F)c(F)c(N=Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
Show InChI InChI=1S/C12HF9N2O/c13-1-2(14)4(16)10(5(17)3(1)15)22-23-11-6(18)8(20)12(24)9(21)7(11)19/h24H/b23-22+
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1.00E+4n/an/an/an/an/an/a7.4n/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Steroid 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation


J Med Chem 33: 2452-5 (1990)


Article DOI: 10.1021/jm00171a019
BindingDB Entry DOI: 10.7270/Q2ZS2VGM
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


Article DOI: 10.1021/jm00392a004
BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052668
PNG
(Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-et...)
Show SMILES C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
BindingDB Entry DOI: 10.7270/Q2KK99V3
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031669
PNG
((3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052669
PNG
(Adamantane-1-carboxylic acid 1-methyl-1-pyridin-4-...)
Show SMILES CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
BindingDB Entry DOI: 10.7270/Q2KK99V3
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031665
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,6,7,8,9...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-20-8-7-19(15-4-3-11-25-14-15)24(20,2)13-21(27)22(18)23/h3-4,7,11-12,14,18,20,22H,5-6,8-10,13H2,1-2H3/t18?,20?,22?,23-,24+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376061
PNG
(CHEMBL409503)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C18H21ClN6/c19-14-3-1-13(2-4-14)9-18(10-20)5-7-25(8-6-18)17-15-16(22-11-21-15)23-12-24-17/h1-4,11-12H,5-10,20H2,(H,21,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031676
PNG
((5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,...)
Show SMILES C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19?,21?,22?,23-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052668
PNG
(Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-et...)
Show SMILES C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
BindingDB Entry DOI: 10.7270/Q2KK99V3
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031669
PNG
((3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19?,21?,22?,23-,24+/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031676
PNG
((5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,...)
Show SMILES C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19?,21?,22?,23-,24+/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50029238
PNG
(CHEMBL132072 | Pyridin-4-yl-acetic acid (S)-2,6,6-...)
Show SMILES C[C@H]1C2CC(CC1OC(=O)Cc1ccncc1)C2(C)C
Show InChI InChI=1S/C17H23NO2/c1-11-14-9-13(17(14,2)3)10-15(11)20-16(19)8-12-4-6-18-7-5-12/h4-7,11,13-15H,8-10H2,1-3H3/t11-,13?,14?,15?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibition of human testicular C17,20-Lyase.


J Med Chem 38: 4191-7 (1995)


Article DOI: 10.1021/jm00021a008
BindingDB Entry DOI: 10.7270/Q2NK3D2C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376067
PNG
(CHEMBL260000)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031667
PNG
(3-((10R,13S)-10,13-Dimethyl-2,7,8,9,10,11,12,13,14...)
Show SMILES C[C@]12CCC3C(CC=C4C=CCC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H29N/c1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h3,5-8,10,15-16,19,21-22H,4,9,11-14H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50029237
PNG
(2-Pyridin-4-yl-propionic acid (S)-2,6,6-trimethyl-...)
Show SMILES CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
Show InChI InChI=1S/C18H25NO2/c1-11(13-5-7-19-8-6-13)17(20)21-16-10-14-9-15(12(16)2)18(14,3)4/h5-8,11-12,14-16H,9-10H2,1-4H3/t11?,12-,14?,15?,16?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibition of human testicular C17,20-Lyase.


J Med Chem 38: 4191-7 (1995)


Article DOI: 10.1021/jm00021a008
BindingDB Entry DOI: 10.7270/Q2NK3D2C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50029237
PNG
(2-Pyridin-4-yl-propionic acid (S)-2,6,6-trimethyl-...)
Show SMILES CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
Show InChI InChI=1S/C18H25NO2/c1-11(13-5-7-19-8-6-13)17(20)21-16-10-14-9-15(12(16)2)18(14,3)4/h5-8,11-12,14-16H,9-10H2,1-4H3/t11?,12-,14?,15?,16?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibition of human testicular C17,20-Lyase.


J Med Chem 38: 4191-7 (1995)


Article DOI: 10.1021/jm00021a008
BindingDB Entry DOI: 10.7270/Q2NK3D2C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376060
PNG
(CHEMBL407504)
Show SMILES NC1(CCN(CC1)c1ncnc2nc[nH]c12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN6/c17-12-3-1-11(2-4-12)16(18)5-7-23(8-6-16)15-13-14(20-9-19-13)21-10-22-15/h1-4,9-10H,5-8,18H2,(H,19,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376059
PNG
(CHEMBL259998)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5/c18-13-3-1-12(2-4-13)17(19)6-9-23(10-7-17)16-14-5-8-20-15(14)21-11-22-16/h1-5,8,11H,6-7,9-10,19H2,(H,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376063
PNG
(CHEMBL406863)
Show SMILES NCC1(CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052669
PNG
(Adamantane-1-carboxylic acid 1-methyl-1-pyridin-4-...)
Show SMILES CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 8.80n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
BindingDB Entry DOI: 10.7270/Q2KK99V3
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50029228
PNG
(2-Pyridin-4-yl-butyric acid (S)-2,6,6-trimethyl-bi...)
Show SMILES CCC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
Show InChI InChI=1S/C19H27NO2/c1-5-15(13-6-8-20-9-7-13)18(21)22-17-11-14-10-16(12(17)2)19(14,3)4/h6-9,12,14-17H,5,10-11H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1
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n/an/a 9n/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibition of human testicular C17,20-Lyase.


J Med Chem 38: 4191-7 (1995)


Article DOI: 10.1021/jm00021a008
BindingDB Entry DOI: 10.7270/Q2NK3D2C
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50029228
PNG
(2-Pyridin-4-yl-butyric acid (S)-2,6,6-trimethyl-bi...)
Show SMILES CCC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
Show InChI InChI=1S/C19H27NO2/c1-5-15(13-6-8-20-9-7-13)18(21)22-17-11-14-10-16(12(17)2)19(14,3)4/h6-9,12,14-17H,5,10-11H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1
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n/an/a 9n/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibition of human testicular C17,20-Lyase.


J Med Chem 38: 4191-7 (1995)


Article DOI: 10.1021/jm00021a008
BindingDB Entry DOI: 10.7270/Q2NK3D2C
More data for this
Ligand-Target Pair
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