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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 6012   
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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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3.20n/a 4.70n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM104030
PNG
(Aryl Nilutamide HDACi analog 14e)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H32F3N7O4/c1-29(2)27(42)40(23-14-13-22(17-34)24(16-23)30(31,32)33)28(43)39(29)18-20-9-11-21(12-10-20)25-19-38(37-35-25)15-7-5-3-4-6-8-26(41)36-44/h9-14,16,19,44H,3-8,15,18H2,1-2H3,(H,36,41)
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440n/a 650n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104029
PNG
(Aryl Nilutamide HDACi analog 14d)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H30F3N7O4/c1-28(2)26(41)39(22-13-12-21(16-33)23(15-22)29(30,31)32)27(42)38(28)17-19-8-10-20(11-9-19)24-18-37(36-34-24)14-6-4-3-5-7-25(40)35-43/h8-13,15,18,43H,3-7,14,17H2,1-2H3,(H,35,40)
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460n/a 690n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104027
PNG
(Aryl Nilutamide HDACi analog 14b)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H26F3N7O4/c1-26(2)24(39)37(20-11-10-19(14-31)21(13-20)27(28,29)30)25(40)36(26)15-17-6-8-18(9-7-17)22-16-35(34-32-22)12-4-3-5-23(38)33-41/h6-11,13,16,41H,3-5,12,15H2,1-2H3,(H,33,38)
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670n/a 1.00E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104026
PNG
(Aryl Nilutamide HDACi analog 14a)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N7O4/c1-25(2)23(38)36(19-10-9-18(13-30)20(12-19)26(27,28)29)24(39)35(25)14-16-5-7-17(8-6-16)21-15-34(33-31-21)11-3-4-22(37)32-40/h5-10,12,15,40H,3-4,11,14H2,1-2H3,(H,32,37)
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720n/a 1.08E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104028
PNG
(Aryl Nilutamide HDACi analog 14c)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H28F3N7O4/c1-27(2)25(40)38(21-12-11-20(15-32)22(14-21)28(29,30)31)26(41)37(27)16-18-7-9-19(10-8-18)23-17-36(35-33-23)13-5-3-4-6-24(39)34-42/h7-12,14,17,42H,3-6,13,16H2,1-2H3,(H,34,39)
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800n/a 1.20E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104037
PNG
(Alkyl Nilutamide HDACi analog 15f)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H36F3N7O4/c1-27(2)25(40)38(22-14-13-20(18-32)23(17-22)28(29,30)31)26(41)37(27)16-10-8-11-21-19-36(35-33-21)15-9-6-4-3-5-7-12-24(39)34-42/h13-14,17,19,42H,3-12,15-16H2,1-2H3,(H,34,39)
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960n/a 1.43E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104031
PNG
(Aryl Nilutamide HDACi analog 14f)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H34F3N7O4/c1-30(2)28(43)41(24-15-14-23(18-35)25(17-24)31(32,33)34)29(44)40(30)19-21-10-12-22(13-11-21)26-20-39(38-36-26)16-8-6-4-3-5-7-9-27(42)37-45/h10-15,17,20,45H,3-9,16,19H2,1-2H3,(H,37,42)
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1.06E+3n/a 1.59E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135908
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-tri...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
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1.28E+3n/a 1.91E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
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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1.35E+3n/a 2.03E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104036
PNG
(Alkyl Nilutamide HDACi analog 15e)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H34F3N7O4/c1-26(2)24(39)37(21-13-12-19(17-31)22(16-21)27(28,29)30)25(40)36(26)15-9-7-10-20-18-35(34-32-20)14-8-5-3-4-6-11-23(38)33-41/h12-13,16,18,41H,3-11,14-15H2,1-2H3,(H,33,38)
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2.37E+3n/a 3.55E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(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)
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2.46E+3n/a 3.69E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM104035
PNG
(Alkyl Nilutamide HDACi analog 15d)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H32F3N7O4/c1-25(2)23(38)36(20-12-11-18(16-30)21(15-20)26(27,28)29)24(39)35(25)14-8-6-9-19-17-34(33-31-19)13-7-4-3-5-10-22(37)32-40/h11-12,15,17,40H,3-10,13-14H2,1-2H3,(H,32,37)
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2.60E+3n/a 3.91E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104034
PNG
(Alkyl Nilutamide HDACi analog 15c)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7O4/c1-24(2)22(37)35(19-11-10-17(15-29)20(14-19)25(26,27)28)23(38)34(24)13-7-5-8-18-16-33(32-30-18)12-6-3-4-9-21(36)31-39/h10-11,14,16,39H,3-9,12-13H2,1-2H3,(H,31,36)
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2.68E+3n/a 4.02E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104032
PNG
(Alkyl Nilutamide HDACi analog 15a)
Show SMILES CC1(C)N(CCCCc2cn(CCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N7O4/c1-22(2)20(35)33(17-9-8-15(13-27)18(12-17)23(24,25)26)21(36)32(22)11-4-3-6-16-14-31(30-28-16)10-5-7-19(34)29-37/h8-9,12,14,37H,3-7,10-11H2,1-2H3,(H,29,34)
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3.96E+3n/a 5.93E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104033
PNG
(Alkyl Nilutamide HDACi analog 15b)
Show SMILES CC1(C)N(CCCCc2cn(CCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N7O4/c1-23(2)21(36)34(18-10-9-16(14-28)19(13-18)24(25,26)27)22(37)33(23)12-6-3-7-17-15-32(31-29-17)11-5-4-8-20(35)30-38/h9-10,13,15,38H,3-8,11-12H2,1-2H3,(H,30,35)
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4.48E+3n/a 6.73E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair