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PubMed code 23713567

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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 17A1


(Homo sapiens (human))
BDBM50435992
PNG
(CHEMBL2392006)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=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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PubMed
n/an/a 125n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435997
PNG
(CHEMBL2392007)
Show SMILES C[C@]12CC[C@H]3[C@@H](C=CC4C[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/h3-7,13,15,17-19,21-22,26H,8-12,14H2,1-2H3/t17?,18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 206n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | VN/124 | VN/124-1)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=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 752n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435993
PNG
(CHEMBL2392004)
Show SMILES Cc1nccn1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4n4cnc5ccccc45)[C@@H]3CC=C2C1
Show InChI InChI=1S/C31H36N4O2/c1-20-32-16-17-34(20)29(36)37-22-12-14-30(2)21(18-22)8-9-23-24-10-11-28(31(24,3)15-13-25(23)30)35-19-33-26-6-4-5-7-27(26)35/h4-8,11,16-17,19,22-25H,9-10,12-15,18H2,1-3H3/t22-,23-,24-,25-,30-,31-/m0/s1
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n/an/a 9.37E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435994
PNG
(CHEMBL2392003)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)n3ccnc3)[C@@H]1CC=C2n1cnc2ccccc12
Show InChI InChI=1S/C30H34N4O2/c1-29-13-11-21(36-28(35)33-16-15-31-18-33)17-20(29)7-8-22-23-9-10-27(30(23,2)14-12-24(22)29)34-19-32-25-5-3-4-6-26(25)34/h3-7,10,15-16,18-19,21-24H,8-9,11-14,17H2,1-2H3/t21-,22-,23-,24-,29-,30-/m0/s1
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n/an/a 1.22E+5n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435996
PNG
(CHEMBL2392008)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccc2ccccc12
Show InChI InChI=1S/C27H33NO/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28/h3-7,10,13,16,20-23,29H,8-9,11-12,14-15,17H2,1-2H3/t20-,21-,22-,23-,26-,27-/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435995
PNG
(CHEMBL2391999)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccncc3)[C@@H]1CC=C2n1cnc2ccccc12
Show InChI InChI=1S/C32H35N3O2/c1-31-15-11-23(37-30(36)21-13-17-33-18-14-21)19-22(31)7-8-24-25-9-10-29(32(25,2)16-12-26(24)31)35-20-34-27-5-3-4-6-28(27)35/h3-7,10,13-14,17-18,20,23-26H,8-9,11-12,15-16,19H2,1-2H3/t23-,24-,25-,26-,31-,32-/m0/s1
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n/an/a 1.32E+5n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50435991
PNG
(CHEMBL2391997)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(CC[C@]34C)N=O)[C@@H]1CC=C2n1cnc2ccccc12
Show InChI InChI=1S/C26H31N3O/c1-25-13-11-18(28-30)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)29-16-27-22-5-3-4-6-23(22)29/h3-6,10,15-16,18-21H,7-9,11-14H2,1-2H3/t18?,19-,20-,21-,25-,26-/m0/s1
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n/an/a 2.58E+5n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human truncated CYP17A1 expressed in Escherichia coli


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human LNCaP cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
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n/an/an/an/a 31n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human MDA-MB-453 cells


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | Xtandi)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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n/an/an/an/a 49n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human MDA-MB-453 cells


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | VN/124 | VN/124-1)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=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/an/an/a 670n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human LNCaP cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | Xtandi)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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n/an/an/an/a 915n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human LNCaP cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%