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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'künzer' and Initial = 'h'   
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 [E709Y]


(Homo sapiens (Human))
BDBM245167
PNG
(US9428460, 23)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)|
Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-
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n/an/a 9n/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 [E709Y]


(Homo sapiens (Human))
BDBM245168
PNG
(US9428460, 24)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19F2N3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-
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n/an/a 14n/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


(Homo sapiens (Human))
BDBM245170
PNG
(US9428460, 26)
Show SMILES Cc1cc(no1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:12.16,wD:9.9,(6.38,8.22,;5.61,6.89,;4.15,6.41,;4.15,4.87,;5.61,4.39,;6.52,5.64,;2.82,4.1,;1.48,4.87,;2.82,2.56,;1.48,1.79,;.15,2.56,;-1.18,1.79,;-1.18,.25,;.15,-.52,;1.48,.25,;-2.52,-.52,;-2.52,-2.06,;-1.18,-2.83,;-1.18,-4.37,;-2.52,-5.14,;-3.85,-4.37,;-5.19,-5.14,;-6.52,-4.37,;-6.52,-2.83,;-5.19,-2.06,;-3.85,-2.83,;-5.19,-6.68,;-5.19,-8.22,)|
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


(Homo sapiens (Human))
BDBM245146
PNG
(US9428460, 2)
Show SMILES Cc1cc(no1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(Br)cccc12 |r,wU:12.16,wD:9.9,(6.38,7.45,;5.61,6.12,;4.15,5.64,;4.15,4.1,;5.61,3.62,;6.52,4.87,;2.82,3.33,;1.48,4.1,;2.82,1.79,;1.48,1.02,;.15,1.79,;-1.18,1.02,;-1.18,-.52,;.15,-1.29,;1.48,-.52,;-2.52,-1.29,;-2.52,-2.83,;-1.18,-3.6,;-1.18,-5.14,;-2.52,-5.91,;-3.85,-5.14,;-5.19,-5.91,;-5.19,-7.45,;-6.52,-5.14,;-6.52,-3.6,;-5.19,-2.83,;-3.85,-3.6,)|
Show InChI InChI=1S/C20H20BrN3O3/c1-12-11-17(24-27-12)20(25)23-13-5-7-14(8-6-13)26-18-9-10-22-19-15(18)3-2-4-16(19)21/h2-4,9-11,13-14H,5-8H2,1H3,(H,23,25)/t13-,14-
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n/an/a 20n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329774
PNG
(Preparation of (−)-(4R)-6-(4-chlorophenyl)-1...)
Show SMILES Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1 |r,t:7|
Show InChI InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329771
PNG
(Preparation of (−)-6-[(4R)-4-chlorophenyl]-1...)
Show SMILES Cc1noc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)n1 |r,t:7|
Show InChI InChI=1S/C22H18ClN5O/c1-13-24-21(29-27-13)12-16-11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28-14(2)25-26-22(16)28/h3-11,16H,12H2,1-2H3/t16-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor [W742C]


(Homo sapiens (Human))
BDBM245167
PNG
(US9428460, 23)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)|
Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-
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n/an/a 30n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329738
PNG
(Preparation of ethyl (−)-(4R)-[6-(4-chloroph...)
Show SMILES CCOC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H20ClN3O2/c1-3-28-21(27)13-16-12-19(15-8-10-17(23)11-9-15)18-6-4-5-7-20(18)26-14(2)24-25-22(16)26/h4-12,16H,3,13H2,1-2H3/t16-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329749
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES CCNC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H21ClN4O/c1-3-24-21(28)13-16-12-19(15-8-10-17(23)11-9-15)18-6-4-5-7-20(18)27-14(2)25-26-22(16)27/h4-12,16H,3,13H2,1-2H3,(H,24,28)/t16-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245163
PNG
(US9428460, 19)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:13.17,wD:10.10,(7.34,3.08,;6,3.85,;6,5.39,;4.67,6.16,;3.33,5.39,;3.33,3.85,;4.67,3.08,;2,3.08,;.67,3.85,;2,1.54,;.67,.77,;-.67,1.54,;-2,.77,;-2,-.77,;-.67,-1.54,;.67,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-4.67,-5.39,;-6,-6.16,;-7.34,-5.39,;-7.34,-3.85,;-6,-3.08,;-4.67,-3.85,)|
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


(Homo sapiens (Human))
BDBM245174
PNG
(US9428460, 30)
Show SMILES Fc1cc(F)cc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(4.67,8.47,;4.67,6.93,;6,6.16,;6,4.62,;7.34,3.85,;4.67,3.85,;3.33,4.62,;3.33,6.16,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19F2N3O2/c24-16-10-15(11-17(25)12-16)23(29)28-18-4-6-19(7-5-18)30-21-8-9-27-22-14(13-26)2-1-3-20(21)22/h1-3,8-12,18-19H,4-7H2,(H,28,29)/t18-,19-
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n/an/a 39n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329775
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(5-m...)
Show SMILES Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1 |t:7|
Show InChI InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329776
PNG
(Preparation of N′-acetyl-2-[(4R)-6-(4-chloro...)
Show SMILES CC(=O)NNC(=O)C[C@H]1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |r,t:9|
Show InChI InChI=1S/C22H20ClN5O2/c1-13-24-27-22-16(12-21(30)26-25-14(2)29)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3,(H,25,29)(H,26,30)/t16-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329751
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@@H](CC(=O)N3CCOCC3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:16|
Show InChI InChI=1S/C24H23ClN4O2/c1-16-26-27-24-18(15-23(30)28-10-12-31-13-11-28)14-21(17-6-8-19(25)9-7-17)20-4-2-3-5-22(20)29(16)24/h2-9,14,18H,10-13,15H2,1H3/t18-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329762
PNG
(Preparation of 1-{[6-(4-chlorophenyl)-1-methyl-4H-...)
Show SMILES Cc1nnc2C(CC(=O)N3CCC(=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |t:16|
Show InChI InChI=1S/C24H21ClN4O2/c1-15-26-27-24-17(13-23(31)28-11-10-19(30)14-28)12-21(16-6-8-18(25)9-7-16)20-4-2-3-5-22(20)29(15)24/h2-9,12,17H,10-11,13-14H2,1H3
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245172
PNG
(US9428460, 28)
Show SMILES Cc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C24H22FN3O2/c1-15-5-6-16(13-21(15)25)24(29)28-18-7-9-19(10-8-18)30-22-11-12-27-23-17(14-26)3-2-4-20(22)23/h2-6,11-13,18-19H,7-10H2,1H3,(H,28,29)/t18-,19-
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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


(Homo sapiens (Human))
BDBM245147
PNG
(US9428460, 3)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:14.18,wD:11.11,(8,5,;6.67,4.23,;5.33,5,;4,4.23,;4,2.69,;5.33,1.93,;6.67,2.69,;8,1.93,;2.67,1.93,;2.67,.39,;1.33,2.69,;,1.93,;-1.33,2.69,;-2.67,1.93,;-2.67,.38,;-1.33,-.38,;,.38,;-4,-.38,;-4,-1.93,;-2.67,-2.69,;-2.67,-4.23,;-4,-5,;-5.33,-4.23,;-6.67,-5,;-8,-4.23,;-8,-2.69,;-6.67,-1.93,;-5.33,-2.69,)|
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329755
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@H](CC(=O)N3CC4(CCS4(=O)=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:20|
Show InChI InChI=1S/C25H23ClN4O3S/c1-16-27-28-24-18(13-23(31)29-14-25(15-29)10-11-34(25,32)33)12-21(17-6-8-19(26)9-7-17)20-4-2-3-5-22(20)30(16)24/h2-9,12,18H,10-11,13-15H2,1H3/t18-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329781
PNG
(Preparation of (−)-(4R)-6-(4-chlorophenyl)-1...)
Show SMILES Cc1nnc2[C@@H](Cc3nnc(o3)-c3cccnc3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:20|
Show InChI InChI=1S/C26H19ClN6O/c1-16-29-31-25-19(14-24-30-32-26(34-24)18-5-4-12-28-15-18)13-22(17-8-10-20(27)11-9-17)21-6-2-3-7-23(21)33(16)25/h2-13,15,19H,14H2,1H3/t19-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329783
PNG
(Preparation of 6-(4-chlorophenyl)-8-methoxy-1-meth...)
Show SMILES COc1ccc-2c(c1)C(=CC(Cc1nnc(C)o1)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:9|
Show InChI InChI=1S/C23H20ClN5O2/c1-13-25-28-23-16(11-22-27-26-14(2)31-22)10-19(15-4-6-17(24)7-5-15)20-12-18(30-3)8-9-21(20)29(13)23/h4-10,12,16H,11H2,1-3H3
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329778
PNG
(Preparation of (+)-(4R)-6-(4-chlorophenyl)-1-methy...)
Show SMILES Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)s1 |r,t:7|
Show InChI InChI=1S/C22H18ClN5S/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329773
PNG
(Preparation of (−)-(4R)-6-(4-Chlorophenyl)-4...)
Show SMILES Cc1nnc2[C@@H](Cc3nc(no3)C3CC3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:17|
Show InChI InChI=1S/C24H20ClN5O/c1-14-27-28-24-17(13-22-26-23(29-31-22)16-6-7-16)12-20(15-8-10-18(25)11-9-15)19-4-2-3-5-21(19)30(14)24/h2-5,8-12,16-17H,6-7,13H2,1H3/t17-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245167
PNG
(US9428460, 23)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)|
Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-
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n/an/a 52n/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 [E709Y]


(Homo sapiens (Human))
BDBM245153
PNG
(US9428460, 9)
Show SMILES Fc1ccc(cc1F)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:15.19,wD:12.12,(8.67,,;7.34,.77,;6,,;4.67,.77,;4.67,2.31,;6,3.08,;7.34,2.31,;8.67,3.08,;3.33,3.08,;3.33,4.62,;2,2.31,;.67,3.08,;-.67,2.31,;-2,3.08,;-3.33,2.31,;-3.33,.77,;-2,,;-.67,.77,;-4.67,,;-4.67,-1.54,;-3.33,-2.31,;-3.33,-3.85,;-4.67,-4.62,;-6,-3.85,;-7.34,-4.62,;-8.67,-3.85,;-8.67,-2.31,;-7.34,-1.54,;-6,-2.31,)|
Show InChI InChI=1S/C23H22F2N2O2/c24-19-10-7-16(13-20(19)25)23(28)27-14-15-5-8-17(9-6-15)29-22-11-12-26-21-4-2-1-3-18(21)22/h1-4,7,10-13,15,17H,5-6,8-9,14H2,(H,27,28)/t15-,17-
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n/an/a 56n/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


(Homo sapiens (Human))
BDBM245173
PNG
(US9428460, 29)
Show SMILES Fc1cc(ccc1Cl)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(4.67,8.47,;4.67,6.93,;3.33,6.16,;3.33,4.62,;4.67,3.85,;6,4.62,;6,6.16,;7.34,6.93,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19ClFN3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-
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n/an/a 61n/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


(Homo sapiens (Human))
BDBM245171
PNG
(US9428460, 27)
Show SMILES Fc1ccc(cc1Cl)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19ClFN3O2/c24-19-12-14(4-9-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-
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n/an/a 67n/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


(Homo sapiens (Human))
BDBM245158
PNG
(US9428460, 14)
Show SMILES Cc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(Br)cccc12 |r,wU:14.18,wD:11.11,(7.34,6.16,;6,5.39,;6,3.85,;4.67,3.08,;3.33,3.85,;3.33,5.39,;4.67,6.16,;4.67,7.7,;2,3.08,;.67,3.85,;2,1.54,;.67,.77,;-.67,1.54,;-2,.77,;-2,-.77,;-.67,-1.54,;.67,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-4.67,-5.39,;-6,-6.16,;-6,-7.7,;-7.34,-5.39,;-7.34,-3.85,;-6,-3.08,;-4.67,-3.85,)|
Show InChI InChI=1S/C23H22BrFN2O2/c1-14-5-6-15(13-20(14)25)23(28)27-16-7-9-17(10-8-16)29-21-11-12-26-22-18(21)3-2-4-19(22)24/h2-6,11-13,16-17H,7-10H2,1H3,(H,27,28)/t16-,17-
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n/an/a 68n/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 [W742C]


(Homo sapiens (Human))
BDBM245153
PNG
(US9428460, 9)
Show SMILES Fc1ccc(cc1F)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:15.19,wD:12.12,(8.67,,;7.34,.77,;6,,;4.67,.77,;4.67,2.31,;6,3.08,;7.34,2.31,;8.67,3.08,;3.33,3.08,;3.33,4.62,;2,2.31,;.67,3.08,;-.67,2.31,;-2,3.08,;-3.33,2.31,;-3.33,.77,;-2,,;-.67,.77,;-4.67,,;-4.67,-1.54,;-3.33,-2.31,;-3.33,-3.85,;-4.67,-4.62,;-6,-3.85,;-7.34,-4.62,;-8.67,-3.85,;-8.67,-2.31,;-7.34,-1.54,;-6,-2.31,)|
Show InChI InChI=1S/C23H22F2N2O2/c24-19-10-7-16(13-20(19)25)23(28)27-14-15-5-8-17(9-6-15)29-22-11-12-26-21-4-2-1-3-18(21)22/h1-4,7,10-13,15,17H,5-6,8-9,14H2,(H,27,28)/t15-,17-
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n/an/a 72n/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 [W742C]


(Homo sapiens (Human))
BDBM245168
PNG
(US9428460, 24)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19F2N3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-
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n/an/a 72n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329766
PNG
(Preparation of 2-[6-(4-chlorophenyl)-1-methyl-4H-[...)
Show SMILES Cc1nnc2C(CC(=O)N3CCS(=O)(=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |t:17|
Show InChI InChI=1S/C23H21ClN4O3S/c1-15-25-26-23-17(13-22(29)27-10-11-32(30,31)14-27)12-20(16-6-8-18(24)9-7-16)19-4-2-3-5-21(19)28(15)23/h2-9,12,17H,10-11,13-14H2,1H3
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329757
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@@H](CC(=O)Nc3ccc4NC(=O)Cc4c3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:22|
Show InChI InChI=1S/C28H22ClN5O2/c1-16-32-33-28-19(15-26(35)30-21-10-11-24-18(12-21)14-27(36)31-24)13-23(17-6-8-20(29)9-7-17)22-4-2-3-5-25(22)34(16)28/h2-13,19H,14-15H2,1H3,(H,30,35)(H,31,36)/t19-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329788
PNG
(Preparation of 2-[(4R)-6-(4-chlorophenyl)-1-methyl...)
Show SMILES Cc1nnc2[C@H](CC(=O)NCCN3CCOCC3)C=C(c3ccc(Cl)cc3)c3cc(OC(F)(F)F)ccc3-n12 |r,t:19|
Show InChI InChI=1S/C27H27ClF3N5O3/c1-17-33-34-26-19(15-25(37)32-8-9-35-10-12-38-13-11-35)14-22(18-2-4-20(28)5-3-18)23-16-21(39-27(29,30)31)6-7-24(23)36(17)26/h2-7,14,16,19H,8-13,15H2,1H3,(H,32,37)/t19-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329782
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(5-m...)
Show SMILES Cc1nc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)no1 |t:6|
Show InChI InChI=1S/C22H18ClN5O/c1-13-25-26-22-16(12-21-24-14(2)29-27-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329772
PNG
(Preparation of (−)-(4R)-6-(4-chlorophenyl)-1...)
Show SMILES CC(C)c1noc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)n1 |r,t:9|
Show InChI InChI=1S/C24H22ClN5O/c1-14(2)23-26-22(31-29-23)13-17-12-20(16-8-10-18(25)11-9-16)19-6-4-5-7-21(19)30-15(3)27-28-24(17)30/h4-12,14,17H,13H2,1-3H3/t17-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329780
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-{[5-(...)
Show SMILES Cc1nnc2C(Cc3nnc(o3)-c3cccnc3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |t:20|
Show InChI InChI=1S/C26H19ClN6O/c1-16-29-31-25-19(14-24-30-32-26(34-24)18-5-4-12-28-15-18)13-22(17-8-10-20(27)11-9-17)21-6-2-3-7-23(21)33(16)25/h2-13,15,19H,14H2,1H3
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n/an/a 90n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329770
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(3-m...)
Show SMILES Cc1noc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)n1 |t:7|
Show InChI InChI=1S/C22H18ClN5O/c1-13-24-21(29-27-13)12-16-11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28-14(2)25-26-22(16)28/h3-11,16H,12H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329753
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@@H](CC(=O)N3CC(F)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:15|
Show InChI InChI=1S/C23H20ClFN4O/c1-14-26-27-23-16(11-22(30)28-12-18(25)13-28)10-20(15-6-8-17(24)9-7-15)19-4-2-3-5-21(19)29(14)23/h2-10,16,18H,11-13H2,1H3/t16-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329790
PNG
(Preparation of (4R)-6-(4-chlorophenyl)-1-methyl-4-...)
Show SMILES Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3cc(OC(F)(F)F)ccc3-n3c(C)nnc23)o1 |r,t:7|
Show InChI InChI=1S/C23H17ClF3N5O2/c1-12-28-31-22-15(10-21-30-29-13(2)33-21)9-18(14-3-5-16(24)6-4-14)19-11-17(34-23(25,26)27)7-8-20(19)32(12)22/h3-9,11,15H,10H2,1-2H3/t15-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245168
PNG
(US9428460, 24)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)|
Show InChI InChI=1S/C23H19F2N3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-
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n/an/a 92n/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


(Homo sapiens (Human))
BDBM245156
PNG
(US9428460, 12)
Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(Br)cccc12 |r,wU:13.17,wD:10.10,(5.33,7.7,;5.33,6.16,;6.67,5.39,;6.67,3.85,;5.33,3.08,;4,3.85,;4,5.39,;2.67,3.08,;1.33,3.85,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;-2.67,-1.54,;-2.67,-3.08,;-1.33,-3.85,;-1.33,-5.39,;-2.67,-6.16,;-4,-5.39,;-5.33,-6.16,;-5.33,-7.7,;-6.67,-5.39,;-6.67,-3.85,;-5.33,-3.08,;-4,-3.85,)|
Show InChI InChI=1S/C22H20BrFN2O2/c23-19-6-2-5-18-20(11-12-25-21(18)19)28-17-9-7-16(8-10-17)26-22(27)14-3-1-4-15(24)13-14/h1-6,11-13,16-17H,7-10H2,(H,26,27)/t16-,17-
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n/an/a 93n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329777
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(5-m...)
Show SMILES Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)s1 |t:7|
Show InChI InChI=1S/C22H18ClN5S/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245153
PNG
(US9428460, 9)
Show SMILES Fc1ccc(cc1F)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:15.19,wD:12.12,(8.67,,;7.34,.77,;6,,;4.67,.77,;4.67,2.31,;6,3.08,;7.34,2.31,;8.67,3.08,;3.33,3.08,;3.33,4.62,;2,2.31,;.67,3.08,;-.67,2.31,;-2,3.08,;-3.33,2.31,;-3.33,.77,;-2,,;-.67,.77,;-4.67,,;-4.67,-1.54,;-3.33,-2.31,;-3.33,-3.85,;-4.67,-4.62,;-6,-3.85,;-7.34,-4.62,;-8.67,-3.85,;-8.67,-2.31,;-7.34,-1.54,;-6,-2.31,)|
Show InChI InChI=1S/C23H22F2N2O2/c24-19-10-7-16(13-20(19)25)23(28)27-14-15-5-8-17(9-6-15)29-22-11-12-26-21-4-2-1-3-18(21)22/h1-4,7,10-13,15,17H,5-6,8-9,14H2,(H,27,28)/t15-,17-
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n/an/a 105n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329763
PNG
(Preparation of (−)-1-{[(4R)-6-(4-chloropheny...)
Show SMILES Cc1nnc2[C@H](CC(=O)N3CCC(=O)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:16|
Show InChI InChI=1S/C24H21ClN4O2/c1-15-26-27-24-17(13-23(31)28-11-10-19(30)14-28)12-21(16-6-8-18(25)9-7-16)20-4-2-3-5-22(20)29(15)24/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329748
PNG
(Preparation of 2-[6-(4-chlorophenyl)-1-methyl-4H-[...)
Show SMILES CCNC(=O)CC1C=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc12 |t:7|
Show InChI InChI=1S/C22H21ClN4O/c1-3-24-21(28)13-16-12-19(15-8-10-17(23)11-9-15)18-6-4-5-7-20(18)27-14(2)25-26-22(16)27/h4-12,16H,3,13H2,1-2H3,(H,24,28)
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n/an/a 130n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329789
PNG
(Preparation of 6-(4-chlorophenyl)-1-methyl-4-[(5-m...)
Show SMILES Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3cc(OC(F)(F)F)ccc3-n3c(C)nnc23)o1 |t:7|
Show InChI InChI=1S/C23H17ClF3N5O2/c1-12-28-31-22-15(10-21-30-29-13(2)33-21)9-18(14-3-5-16(24)6-4-14)19-11-17(34-23(25,26)27)7-8-20(19)32(12)22/h3-9,11,15H,10H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329779
PNG
(Preparation of 6-(4-chlorophenyl)-4-[(5-cyclopropy...)
Show SMILES Cc1nnc2C(Cc3nnc(o3)C3CC3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |t:17|
Show InChI InChI=1S/C24H20ClN5O/c1-14-26-28-23-17(13-22-27-29-24(31-22)16-6-7-16)12-20(15-8-10-18(25)11-9-15)19-4-2-3-5-21(19)30(14)23/h2-5,8-12,16-17H,6-7,13H2,1H3
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n/an/a 130n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM329740
PNG
(Preparation of (−)-2-[(4R)-6-(4-chlorophenyl...)
Show SMILES Cc1nnc2[C@@H](CC(=O)N3CC4(COC4)C3)C=C(c3ccc(Cl)cc3)c3ccccc3-n12 |r,t:18|
Show InChI InChI=1S/C25H23ClN4O2/c1-16-27-28-24-18(11-23(31)29-12-25(13-29)14-32-15-25)10-21(17-6-8-19(26)9-7-17)20-4-2-3-5-22(20)30(16)24/h2-10,18H,11-15H2,1H3/t18-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally Hi...


US Patent US9663523 (2017)


BindingDB Entry DOI: 10.7270/Q2NC639V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM245169
PNG
(US9428460, 25)
Show SMILES Fc1ccc(cc1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(7.34,7.7,;6,6.93,;6,5.39,;4.67,4.62,;3.33,5.39,;3.33,6.93,;4.67,7.7,;2,4.62,;.67,5.39,;2,3.08,;.67,2.31,;-.67,3.08,;-2,2.31,;-2,.77,;-.67,,;.67,.77,;-3.33,,;-3.33,-1.54,;-2,-2.31,;-2,-3.85,;-3.33,-4.62,;-4.67,-3.85,;-6,-4.62,;-7.34,-3.85,;-7.34,-2.31,;-6,-1.54,;-4.67,-2.31,;-6,-6.16,;-6,-7.7,)|
Show InChI InChI=1S/C23H20FN3O2/c24-17-6-4-15(5-7-17)23(28)27-18-8-10-19(11-9-18)29-21-12-13-26-22-16(14-25)2-1-3-20(21)22/h1-7,12-13,18-19H,8-11H2,(H,27,28)/t18-,19-
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US Patent
n/an/a 140n/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


(Homo sapiens (Human))
BDBM245157
PNG
(US9428460, 13)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(Br)cccc12 |r,wU:14.18,wD:11.11,(7.34,6.16,;6,5.39,;6,3.85,;4.67,3.08,;3.33,3.85,;3.33,5.39,;4.67,6.16,;4.67,7.7,;2,3.08,;.67,3.85,;2,1.54,;.67,.77,;-.67,1.54,;-2,.77,;-2,-.77,;-.67,-1.54,;.67,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-4.67,-5.39,;-6,-6.16,;-6,-7.7,;-7.34,-5.39,;-7.34,-3.85,;-6,-3.08,;-4.67,-3.85,)|
Show InChI InChI=1S/C22H19BrF2N2O2/c23-17-3-1-2-16-20(10-11-26-21(16)17)29-15-7-5-14(6-8-15)27-22(28)13-4-9-18(24)19(25)12-13/h1-4,9-12,14-15H,5-8H2,(H,27,28)/t14-,15-
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US Patent
n/an/a 170n/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 [E709Y]


(Homo sapiens (Human))
BDBM245154
PNG
(US9428460, 10)
Show SMILES Fc1cccc(c1)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:14.18,wD:11.11,(8.67,3.08,;7.34,2.31,;7.34,.77,;6,,;4.67,.77,;4.67,2.31,;6,3.08,;3.33,3.08,;3.33,4.62,;2,2.31,;.67,3.08,;-.67,2.31,;-2,3.08,;-3.33,2.31,;-3.33,.77,;-2,,;-.67,.77,;-4.67,,;-4.67,-1.54,;-3.33,-2.31,;-3.33,-3.85,;-4.67,-4.62,;-6,-3.85,;-7.34,-4.62,;-8.67,-3.85,;-8.67,-2.31,;-7.34,-1.54,;-6,-2.31,)|
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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US Patent
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
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