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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 382.4
BDBM245147
Wt: 383.4
BDBM245148
Wt: 369.3
BDBM245149
Wt: 369.3
BDBM245150
Wt: 383.4
BDBM245151
Wt: 368.4
BDBM245152
Wt: 378.4
BDBM245154
Wt: 365.4
BDBM245155
Wt: 364.4
BDBM245163
Wt: 385.4
BDBM245166
Wt: 376.4
BDBM245170
Wt: 376.4
BDBM245175
Wt: 384.8
BDBM309981
Wt: 368.8
BDBM309991
Wt: 386.8
BDBM309992
Displayed 1 to 15 (of 52 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309981
PNG
((S)-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-...)
Show SMILES CCc1noc(n1)C(=O)N[C@@H](C)Cn1ccc(n1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C18H17ClN6O2/c1-3-16-22-18(27-24-16)17(26)21-11(2)10-25-7-6-15(23-25)12-4-5-13(9-20)14(19)8-12/h4-8,11H,3,10H2,1-2H3,(H,21,26)/t11-/m0/s1
PDB

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13n/an/an/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309992
PNG
((S)-N-{1-[3-(3-Chloro-4-cyano-5-fluorophenyl)-1H-p...)
Show SMILES C[C@@H](Cn1ccc(n1)-c1cc(F)c(C#N)c(Cl)c1)NC(=O)c1c[nH]c(C)n1
Show InChI InChI=1S/C18H16ClFN6O/c1-10(23-18(27)17-8-22-11(2)24-17)9-26-4-3-16(25-26)12-5-14(19)13(7-21)15(20)6-12/h3-6,8,10H,9H2,1-2H3,(H,22,24)(H,23,27)/t10-/m0/s1
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16n/an/an/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309991
PNG
((S)-N-{1-[3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-...)
Show SMILES C[C@@H](Cn1ccc(n1)-c1ccc(C#N)c(Cl)c1)NC(=O)c1c[nH]c(C)n1
Show InChI InChI=1S/C18H17ClN6O/c1-11(22-18(26)17-9-21-12(2)23-17)10-25-6-5-16(24-25)13-3-4-14(8-20)15(19)7-13/h3-7,9,11H,10H2,1-2H3,(H,21,23)(H,22,26)/t11-/m0/s1
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31n/an/an/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245170
PNG
(US9428460, 26)
Show SMILES Cc1cc(no1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N
Show InChI InChI=1S/C21H20N4O3/c1-13-11-18(25-28-13)21(26)24-15-5-7-16(8-6-15)27-19-9-10-23-20-14(12-22)3-2-4-17(19)20/h2-4,9-11,15-16H,5-8H2,1H3,(H,24,26)/t15-,16-
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n/an/a 18n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245163
PNG
(US9428460, 19)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C22H21FN2O2/c23-16-5-3-4-15(14-16)22(26)25-17-8-10-18(11-9-17)27-21-12-13-24-20-7-2-1-6-19(20)21/h1-7,12-14,17-18H,8-11H2,(H,25,26)/t17-,18-
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n/an/a 32n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309992
PNG
((S)-N-{1-[3-(3-Chloro-4-cyano-5-fluorophenyl)-1H-p...)
Show SMILES C[C@@H](Cn1ccc(n1)-c1cc(F)c(C#N)c(Cl)c1)NC(=O)c1c[nH]c(C)n1
Show InChI InChI=1S/C18H16ClFN6O/c1-10(23-18(27)17-8-22-11(2)24-17)9-26-4-3-16(25-26)12-5-14(19)13(7-21)15(20)6-12/h3-6,8,10H,9H2,1-2H3,(H,22,24)(H,23,27)/t10-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245147
PNG
(US9428460, 3)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C22H20F2N2O2/c23-18-10-5-14(13-19(18)24)22(27)26-15-6-8-16(9-7-15)28-21-11-12-25-20-4-2-1-3-17(20)21/h1-5,10-13,15-16H,6-9H2,(H,26,27)/t15-,16-
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n/an/a 45n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309981
PNG
((S)-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-...)
Show SMILES CCc1noc(n1)C(=O)N[C@@H](C)Cn1ccc(n1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C18H17ClN6O2/c1-3-16-22-18(27-24-16)17(26)21-11(2)10-25-7-6-15(23-25)12-4-5-13(9-20)14(19)8-12/h4-8,11H,3,10H2,1-2H3,(H,21,26)/t11-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (E709Y)


(Homo sapiens (Human))
BDBM245154
PNG
(US9428460, 10)
Show SMILES Fc1cccc(c1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C23H23FN2O2/c24-18-5-3-4-17(14-18)23(27)26-15-16-8-10-19(11-9-16)28-22-12-13-25-21-7-2-1-6-20(21)22/h1-7,12-14,16,19H,8-11,15H2,(H,26,27)/t16-,19-
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n/an/a 175n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM309991
PNG
((S)-N-{1-[3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-...)
Show SMILES C[C@@H](Cn1ccc(n1)-c1ccc(C#N)c(Cl)c1)NC(=O)c1c[nH]c(C)n1
Show InChI InChI=1S/C18H17ClN6O/c1-11(22-18(26)17-9-21-12(2)23-17)10-25-6-5-16(24-25)13-3-4-14(8-20)15(19)7-13/h3-7,9,11H,10H2,1-2H3,(H,21,23)(H,22,26)/t11-/m0/s1
PDB

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n/an/a 190n/an/an/an/an/an/a



ORION CORPORATION

US Patent


Assay Description
Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by co...


US Patent US9657003 (2017)

More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245154
PNG
(US9428460, 10)
Show SMILES Fc1cccc(c1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C23H23FN2O2/c24-18-5-3-4-17(14-18)23(27)26-15-16-8-10-19(11-9-16)28-22-12-13-25-21-7-2-1-6-20(21)22/h1-7,12-14,16,19H,8-11,15H2,(H,26,27)/t16-,19-
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n/an/a 194n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245155
PNG
(US9428460, 11)
Show SMILES Cc1cc(no1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C21H23N3O3/c1-14-12-19(24-27-14)21(25)23-13-15-6-8-16(9-7-15)26-20-10-11-22-18-5-3-2-4-17(18)20/h2-5,10-12,15-16H,6-9,13H2,1H3,(H,23,25)/t15-,16-
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n/an/a 210n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245148
PNG
(US9428460, 4)
Show SMILES Cc1nocc1C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2c(F)cccc12
Show InChI InChI=1S/C21H22FN3O3/c1-13-17(12-27-25-13)21(26)24-11-14-5-7-15(8-6-14)28-19-9-10-23-20-16(19)3-2-4-18(20)22/h2-4,9-10,12,14-15H,5-8,11H2,1H3,(H,24,26)/t14-,15-
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n/an/a 210n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (W741C)


(Homo sapiens (Human))
BDBM245154
PNG
(US9428460, 10)
Show SMILES Fc1cccc(c1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12
Show InChI InChI=1S/C23H23FN2O2/c24-18-5-3-4-17(14-18)23(27)26-15-16-8-10-19(11-9-16)28-22-12-13-25-21-7-2-1-6-20(21)22/h1-7,12-14,16,19H,8-11,15H2,(H,26,27)/t16-,19-
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n/an/a 220n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245166
PNG
(US9428460, 22)
Show SMILES O=C(NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23N3O2/c25-15-17-5-9-19(10-6-17)24(28)27-16-18-7-11-20(12-8-18)29-23-13-14-26-22-4-2-1-3-21(22)23/h1-6,9-10,13-14,18,20H,7-8,11-12,16H2,(H,27,28)/t18-,20-
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n/an/a 330n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245152
PNG
(US9428460, 8)
Show SMILES Fc1cccc2c(O[C@H]3CC[C@H](CNC(=O)c4cc[nH]n4)CC3)ccnc12
Show InChI InChI=1S/C20H21FN4O2/c21-16-3-1-2-15-18(9-10-22-19(15)16)27-14-6-4-13(5-7-14)12-23-20(26)17-8-11-24-25-17/h1-3,8-11,13-14H,4-7,12H2,(H,23,26)(H,24,25)/t13-,14-
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n/an/a 420n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245149
PNG
(US9428460, 5)
Show SMILES Fc1cccc2c(O[C@H]3CC[C@H](CNC(=O)c4ccno4)CC3)ccnc12
Show InChI InChI=1S/C20H20FN3O3/c21-16-3-1-2-15-17(8-10-22-19(15)16)26-14-6-4-13(5-7-14)12-23-20(25)18-9-11-24-27-18/h1-3,8-11,13-14H,4-7,12H2,(H,23,25)/t13-,14-
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n/an/a 460n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245151
PNG
(US9428460, 7)
Show SMILES Cc1cc(no1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2c(F)cccc12
Show InChI InChI=1S/C21H22FN3O3/c1-13-11-18(25-28-13)21(26)24-12-14-5-7-15(8-6-14)27-19-9-10-23-20-16(19)3-2-4-17(20)22/h2-4,9-11,14-15H,5-8,12H2,1H3,(H,24,26)/t14-,15-
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n/an/a 480n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245175
PNG
(US9428460, 31)
Show SMILES O=C(NC[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N)c1ccon1
Show InChI InChI=1S/C21H20N4O3/c22-12-15-2-1-3-17-19(8-10-23-20(15)17)28-16-6-4-14(5-7-16)13-24-21(26)18-9-11-27-25-18/h1-3,8-11,14,16H,4-7,13H2,(H,24,26)/t14-,16-
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n/an/a 720n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair
Androgen receptor (AR)


(Homo sapiens (Human))
BDBM245150
PNG
(US9428460, 6)
Show SMILES Fc1cccc2c(O[C@H]3CC[C@H](CNC(=O)c4ccon4)CC3)ccnc12
Show InChI InChI=1S/C20H20FN3O3/c21-16-3-1-2-15-18(8-10-22-19(15)16)27-14-6-4-13(5-7-14)12-23-20(25)17-9-11-26-24-17/h1-3,8-11,13-14H,4-7,12H2,(H,23,25)/t13-,14-
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n/an/a 740n/an/an/an/an/a37



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...


US Patent US9428460 (2016)


BindingDB Entry DOI: 10.7270/Q25719Z7
More data for this
Ligand-Target Pair