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Compile Data Set for Download or QSAR

Found 37 hits from Accelrys   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128548
PNG
(1-(1-Biphenyl-4-yl-2-phenyl-methyl)-1H-imidazole |...)
Show SMILES c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
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56.5n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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81.5n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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243n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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325n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50370218
PNG
(TIOCONAZOLE)
Show SMILES Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
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505n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128554
PNG
(1-(2,6-Dichloro-phenyl)-2-(2,4-dichloro-phenyl)-3-...)
Show SMILES OC(Cc1c(Cl)cccc1Cl)(Cn1ccnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H14Cl4N2O/c19-12-4-5-14(17(22)8-12)18(25,10-24-7-6-23-11-24)9-13-15(20)2-1-3-16(13)21/h1-8,11,25H,9-10H2
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610n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50097370
PNG
(1-((1H-imidazol-1-yl)methyl)-4-bromo-9H-xanthen-9-...)
Show SMILES Brc1ccc(Cn2ccnc2)c2c1oc1ccccc1c2=O
Show InChI InChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)15-16(21)12-3-1-2-4-14(12)22-17(13)15/h1-8,10H,9H2
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n/an/a 42n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50215709
PNG
(CHEMBL1170 | Propionic acid (8R,9S,10R,13S,14S,17S...)
Show SMILES CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50097363
PNG
(1-((1H-imidazol-1-yl)methyl)-4-nitro-9H-xanthen-9-...)
Show SMILES [O-][N+](=O)c1ccc(Cn2ccnc2)c2c1oc1ccccc1c2=O
Show InChI InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-13(20(22)23)6-5-11(15(16)17)9-19-8-7-18-10-19/h1-8,10H,9H2
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n/an/a 130n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063475
PNG
((10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-1,2,6,7,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1ccnc1
Show InChI InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17?,18?,19?,21-,22-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128550
PNG
(CHEMBL77751 | NRB 03731)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=NNC(N)=O
Show InChI InChI=1S/C20H31N3O2/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h3,13-16,24H,4-11H2,1-2H3,(H3,21,23,25)/t13-,14?,15?,16?,19-,20-/m0/s1
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n/an/a 178n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50097365
PNG
(1-((1H-imidazol-1-yl)methyl)-9-oxo-9H-xanthene-4-c...)
Show SMILES O=c1c2ccccc2oc2c(ccc(Cn3ccnc3)c12)C#N
Show InChI InChI=1S/C18H11N3O2/c19-9-12-5-6-13(10-21-8-7-20-11-21)16-17(22)14-3-1-2-4-15(14)23-18(12)16/h1-8,11H,10H2
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n/an/a 220n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128565
PNG
((3S,10R,13S,17R)-10,13-Dimethyl-17-pyrimidin-4-yl-...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC[C@H]2c1ccncn1
Show InChI InChI=1S/C23H32N2O/c1-22-10-7-16(26)13-15(22)3-4-17-18-5-6-20(21-9-12-24-14-25-21)23(18,2)11-8-19(17)22/h3,9,12,14,16-20,26H,4-8,10-11,13H2,1-2H3/t16-,17?,18?,19?,20-,22-,23-/m0/s1
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n/an/a 225n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128564
PNG
((3S,10R,13S)-17-Benzoimidazol-1-yl-10,13-dimethyl-...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1cnc2ccccc12
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19?,20?,21?,25-,26-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50409697
PNG
(CHEMBL2112282)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3/t16-,17+,18+,19+,20-,21+/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063476
PNG
((3S,10R,13S)-10,13-Dimethyl-17-[1,2,3]triazol-1-yl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnn1
Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16?,17?,18?,20-,21-/m0/s1
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n/an/a 377n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063479
PNG
((10R,13S)-10,13-Dimethyl-17-[1,2,3]triazol-1-yl-1,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1ccnn1
Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
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n/an/a 387n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128563
PNG
(((3S,10R,13R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H33NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,14,16-19,23H,4-13H2,1-2H3/t14?,16-,17?,18?,19?,20+,21-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128543
PNG
((3S,10R,13S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2c1cncnc1
Show InChI InChI=1S/C23H30N2O/c1-22-9-7-17(26)11-16(22)3-4-18-20-6-5-19(15-12-24-14-25-13-15)23(20,2)10-8-21(18)22/h3,5,12-14,17-18,20-21,26H,4,6-11H2,1-2H3/t17-,18?,20?,21?,22-,23+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128551
PNG
(Acetic acid (10R,13S,17S)-10,13,17-trimethyl-2-met...)
Show SMILES CC(=O)O[C@@]1(C)CCC2C3CCC4=CC(=O)C(=C)C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H32O3/c1-14-13-21(3)16(12-20(14)25)6-7-17-18(21)8-10-22(4)19(17)9-11-23(22,5)26-15(2)24/h12,17-19H,1,6-11,13H2,2-5H3/t17?,18?,19?,21-,22-,23-/m0/s1
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n/an/a 562n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128556
PNG
((R)-4-((3S,10R)-3-Hydroxy-10-methyl-2,3,4,7,8,9,10...)
Show SMILES CC(CCC(=O)OC1CC2CC1C=CC2)[C@H]1CCC2C1CCC1C2CC=C2C[C@@H](O)CC[C@]12C
Show InChI InChI=1S/C31H46O3/c1-19(6-13-30(33)34-29-17-20-4-3-5-21(29)16-20)24-9-10-26-25(24)11-12-28-27(26)8-7-22-18-23(32)14-15-31(22,28)2/h3,5,7,19-21,23-29,32H,4,6,8-18H2,1-2H3/t19?,20?,21?,23-,24+,25?,26?,27?,28?,29?,31-/m0/s1
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n/an/a 617n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128546
PNG
((3S,10R,13R)-3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,...)
Show SMILES C[C@@]12CC(CC1C1CC=C3C[C@@H](O)CC[C@]3(C)C1CC2)N=O
Show InChI InChI=1S/C19H29NO2/c1-18-7-6-16-15(17(18)10-13(11-18)20-22)4-3-12-9-14(21)5-8-19(12,16)2/h3,13-17,21H,4-11H2,1-2H3/t13?,14-,15?,16?,17?,18+,19-/m0/s1
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n/an/a 628n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128560
PNG
(Acetic acid (10R,13S,17S)-10,13-dimethyl-3-oxo-8,9...)
Show SMILES CC(=O)O[C@H]1CCC2C3C=CC4=CC(=O)C=C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H26O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h4-5,8,10,12,16-19H,6-7,9,11H2,1-3H3/t16?,17?,18?,19-,20-,21-/m0/s1
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n/an/a 660n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
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 800n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063480
PNG
((3S,10R,13S)-10,13-Dimethyl-17-[1,2,4]triazol-1-yl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1cncn1
Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3/t15-,16?,17?,18?,20-,21-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128544
PNG
((10R,13S)-17-Benzoimidazol-1-yl-10,13-dimethyl-1,2...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1cnc2ccccc12
Show InChI InChI=1S/C26H30N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3/t19?,20?,21?,25-,26-/m0/s1
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n/an/a 915n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50061172
PNG
((10R,13S)-17-Isoxazol-5-yl-10,13-dimethyl-1,2,6,7,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1ccno1
Show InChI InChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16?,17?,18?,21-,22-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063478
PNG
((10R,13S)-10,13-Dimethyl-17-[1,2,4]triazol-1-yl-1,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1cncn1
Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128552
PNG
((3S,10R,13S)-17-Benzotriazol-1-yl-10,13-dimethyl-2...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1nnc2ccccc12
Show InChI InChI=1S/C25H31N3O/c1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28/h3-7,10,17-20,29H,8-9,11-15H2,1-2H3/t17-,18?,19?,20?,24-,25-/m0/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128561
PNG
((3S,10R,13S)-10,13-Dimethyl-17-tetrazol-2-yl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ncnn1
Show InChI InChI=1S/C20H28N4O/c1-19-9-7-14(25)11-13(19)3-4-15-16-5-6-18(24-22-12-21-23-24)20(16,2)10-8-17(15)19/h3,6,12,14-17,25H,4-5,7-11H2,1-2H3/t14-,15?,16?,17?,19-,20-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50409695
PNG
(CHEMBL2112280)
Show SMILES CC(N=O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H27NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6-7,12-13,16,19H,4-5,8-11H2,1-3H3/t13?,16-,19-,20-,21+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128555
PNG
((3S,10R,13S)-10,13-Dimethyl-17-tetrazol-1-yl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1cnnn1
Show InChI InChI=1S/C20H28N4O/c1-19-9-7-14(25)11-13(19)3-4-15-16-5-6-18(24-12-21-22-23-24)20(16,2)10-8-17(15)19/h3,6,12,14-17,25H,4-5,7-11H2,1-2H3/t14-,15?,16?,17?,19-,20-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128547
PNG
((3S,10R,13S)-10,13-Dimethyl-17-[1,2,3]triazol-2-yl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1nccn1
Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-22-11-12-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16?,17?,18?,20-,21-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128542
PNG
((3S,10R,13S)-10,13-Dimethyl-17-pyrazin-2-yl-2,3,4,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2c1cnccn1
Show InChI InChI=1S/C23H30N2O/c1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(21-14-24-11-12-25-21)23(18,2)10-8-19(17)22/h3,6,11-12,14,16-19,26H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,22-,23-/m0/s1
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n/an/a 3.81E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128557
PNG
((3S,10R,13S)-17-Hydrazono-3-hydroxy-10,13-dimethyl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC(NO)=C2N=N
Show InChI InChI=1S/C19H29N3O2/c1-18-7-5-12(23)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(22-24)17(19)21-20/h3,12-15,20,22-24H,4-10H2,1-2H3/t12-,13?,14?,15?,18-,19-/m0/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50409696
PNG
(CHEMBL2112281)
Show SMILES CC(N=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H33NO3/c1-13(22-25)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,13,15-18,23-24H,5-12H2,1-3H3/t13?,15-,16+,17-,18-,19-,20-,21-/m0/s1
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n/an/a 1.21E+4n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair