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Compile Data Set for Download or QSAR

Found 711 hits with Last Name = 'rowlands' and Initial = 'm'   
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
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50405683
PNG
(CHEMBL174909)
Show SMILES CCCCN1C(=O)C2CC2(C1=O)c1ccc(N)cc1
Show InChI InChI=1S/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)


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=1S/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)


BindingDB Entry DOI: 10.7270/Q2154J7X
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL




J Med Chem 60: 180-201 (2017)


BindingDB Entry DOI: 10.7270/Q2KW5J9D
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=1S/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)


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=1S/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)


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=1S/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)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
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190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL




J Med Chem 60: 180-201 (2017)


BindingDB Entry DOI: 10.7270/Q2KW5J9D
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=1S/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)


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=1S/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)


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=1S/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)


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=1S/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)


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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/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-/m0/s1
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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)


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=1S/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)


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=1S/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)


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=1S/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)


BindingDB Entry DOI: 10.7270/Q28051MG
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=1S/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)


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=1S/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)


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=1S/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)


BindingDB Entry DOI: 10.7270/Q2154J7X
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=1S/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)


BindingDB Entry DOI: 10.7270/Q28051MG
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=1S/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)


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=1S/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)


BindingDB Entry DOI: 10.7270/Q2154J7X
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=1S/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)


BindingDB Entry DOI: 10.7270/Q2GM869Q
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
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4.00E+3n/an/an/an/an/an/a7.4n/a



Institute of Cancer Research

Curated by ChEMBL




J Med Chem 33: 2452-5 (1990)


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 |w:8.8|
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
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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)


BindingDB Entry DOI: 10.7270/Q2ZS2VGM
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=1S/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)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307954
PNG
(4-((4-Chlorobenzyloxy)methyl)-1-(7H-pyrrolo[2,3-d]...)
Show SMILES NC1(COCc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5O/c20-15-3-1-14(2-4-15)11-26-12-19(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 0.590n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(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 0.660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
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 |c:20|
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)


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 |TLB:12:7:14:13.11.10,12:11:14:6.7.8,THB:10:11:6:14.9.8,10:9:6:13.11.12|
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
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307955
PNG
(4-(2,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2ccc(Cl)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
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 |c:21,t:8|
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)


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


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 2.20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
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 |c:21|
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)


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 |c:20|
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)


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 |TLB:9:10:14:7.8.13,13:8:15:14.12.11,13:12:15:7.8.9,THB:9:8:14:15.10.11|
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
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL




J Med Chem 60: 180-201 (2017)


BindingDB Entry DOI: 10.7270/Q2KW5J9D
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 |c:21,t:8|
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)


BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL




J Med Chem 60: 180-201 (2017)


BindingDB Entry DOI: 10.7270/Q2KW5J9D
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 [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
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)


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 |c:22,t:9|
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)


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 |c:21|
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)


BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1 |r|
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(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 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
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))
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 |TLB:12:7:14:13.11.10,12:11:14:6.7.8,THB:10:11:6:14.9.8,10:9:6:13.11.12|
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
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307956
PNG
(4-Amino-N-(2,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 3.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307957
PNG
(4-Amino-N-(4-chloro-2-fluorobenzyl)-1-(7H-pyrrolo[...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1F
Show InChI InChI=1S/C19H20ClFN6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50347385
PNG
(CHEMBL1801250)
Show SMILES ONC(=O)c1cnc(nc1)N1C[C@H]2[C@@H](C1)[C@@H]2NCc1ccc2cc(F)ccc2n1 |r|
Show InChI InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
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n/an/a 4n/an/an/an/an/an/a



Chroma Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using fluor de Lys as substrate by fluorometric analysis


J Med Chem 53: 8663-78 (2010)


Article DOI: 10.1021/jm101177s
BindingDB Entry DOI: 10.7270/Q2G1616P
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 [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
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)


BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307975
PNG
(4-Amino-N-(4-chlorobenzyl)-N-methyl-1-(7H-pyrrolo[...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C20H23ClN6O/c1-26(12-14-2-4-15(21)5-3-14)19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-13-25-18/h2-6,9,13H,7-8,10-12,22H2,1H3,(H,23,24,25)
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n/an/a 4.20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
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