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Compile Data Set for Download or QSAR

Found 123 hits with Last Name = 'sawyers' and Initial = 'cl'   
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))
BDBM179184
PNG
(US9126941, RD131)
Show SMILES CNC(=O)CCCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O2S/c1-29-20-12-11-18(15-19(20)25(26,27)28)31-22(34)24(13-4-14-24)32(23(31)35)17-9-7-16(8-10-17)5-3-6-21(33)30-2/h7-12,15H,3-6,13-14H2,2H3,(H,30,33)
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US Patent
n/an/a 92n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179183
PNG
(US9126941, RD130)
Show SMILES NC(=O)CCCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4O2S/c1-29-19-11-10-17(14-18(19)24(25,26)27)30-21(33)23(12-3-13-23)31(22(30)34)16-8-6-15(7-9-16)4-2-5-20(28)32/h6-11,14H,2-5,12-13H2,(H2,28,32)
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n/an/a 112n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179168
PNG
(US9126941, RD37)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3OS/c1-13-4-6-14(7-5-13)27-19(29)26(18(28)20(27)10-3-11-20)15-8-9-17(25-2)16(12-15)21(22,23)24/h4-9,12H,3,10-11H2,1H3
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n/an/a 124n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179163
PNG
(US9126941, RD7)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C1(C)C)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C20H16F3N3OS/c1-12-5-7-13(8-6-12)26-18(28)25(17(27)19(26,2)3)14-9-10-16(24-4)15(11-14)20(21,22)23/h5-11H,1-3H3
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n/an/a 125n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179205
PNG
(US9126941, RD68)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C1(C)CF)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1/C20H15F4N3OS/c1-12-4-6-13(7-5-12)27-18(29)26(17(28)19(27,2)11-21)14-8-9-16(25-3)15(10-14)20(22,23)24/h4-10H,11H2,1-2H3
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n/an/a 126n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179196
PNG
(US9126941, RD13)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(OC(=O)CCl)cc1
Show InChI InChI=1S/C21H15ClF3N3O3S/c1-20(2)18(30)27(13-6-9-16(26-3)15(10-13)21(23,24)25)19(32)28(20)12-4-7-14(8-5-12)31-17(29)11-22/h4-10H,11H2,1-2H3
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n/an/a 131n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179164
PNG
(US9126941, RD8)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(O)cc1
Show InChI InChI=1S/C19H14F3N3O2S/c1-18(2)16(27)24(17(28)25(18)11-4-7-13(26)8-5-11)12-6-9-15(23-3)14(10-12)19(20,21)22/h4-10,26H,1-2H3
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n/an/a 137n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179215
PNG
(US9126941, RD138)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C25H24F3N5O3S2/c1-29-21-9-8-19(16-20(21)25(26,27)28)32-22(34)24(10-3-11-24)33(23(32)37)18-6-4-17(5-7-18)30-12-14-31(15-13-30)38(2,35)36/h4-9,16H,3,10-15H2,2H3
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n/an/a 138n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179204
PNG
(US9126941, RD66)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H13F6N3OS/c1-18(2)16(30)28(13-8-9-15(27-3)14(10-13)20(24,25)26)17(31)29(18)12-6-4-11(5-7-12)19(21,22)23/h4-10H,1-2H3
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n/an/a 143n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179174
PNG
(US9126941, RD93)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=NC(=S)Nc2ccc(C#N)c(c2)C(F)(F)F)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C30H20F6N6S2/c1-17-4-8-20(9-5-17)42-27(44)41(21-10-11-24(38-2)23(15-21)30(34,35)36)25(28(42)12-3-13-28)40-26(43)39-19-7-6-18(16-37)22(14-19)29(31,32)33/h4-11,14-15H,3,12-13H2,1H3,(H,39,43)/b40-25+
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n/an/a 144n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179166
PNG
(US9126941, RD35)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C11CCCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C22H18F3N3OS/c1-14-5-7-15(8-6-14)28-20(30)27(19(29)21(28)11-3-4-12-21)16-9-10-18(26-2)17(13-16)22(23,24)25/h5-10,13H,3-4,11-12H2,1H3
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n/an/a 147n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179165
PNG
(US9126941, RD10)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)12-7-5-4-6-8-12)13-9-10-15(23-3)14(11-13)19(20,21)22/h4-11H,1-2H3
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n/an/a 149n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179172
PNG
(US9126941, RD91)
Show SMILES CCNC(=S)N=C1N(C(=S)N(c2ccc(C)cc2)C1(C)C)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F3N5S2/c1-6-28-20(32)29-19-22(3,4)31(15-9-7-14(2)8-10-15)21(33)30(19)16-11-12-18(27-5)17(13-16)23(24,25)26/h7-13H,6H2,1-4H3,(H,28,32)/b29-19+
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n/an/a 157n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179170
PNG
(US9126941, RD58)
Show SMILES Oc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3N3O2S/c1-24-16-8-5-13(11-15(16)20(21,22)23)25-17(28)19(9-2-10-19)26(18(25)29)12-3-6-14(27)7-4-12/h3-8,11,27H,2,9-10H2
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n/an/a 162n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179173
PNG
(US9126941, RD92)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=NC(=S)Nc2ccccc2)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N5S2/c1-18-9-11-20(12-10-18)36-26(38)35(21-13-14-23(32-2)22(17-21)28(29,30)31)24(27(36)15-6-16-27)34-25(37)33-19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16H2,1H3,(H,33,37)/b34-24+
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n/an/a 176n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179197
PNG
(US9126941, RD48)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C11CCCCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3OS/c1-15-6-8-16(9-7-15)29-21(31)28(20(30)22(29)12-4-3-5-13-22)17-10-11-19(27-2)18(14-17)23(24,25)26/h6-11,14H,3-5,12-13H2,1H3
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n/an/a 194n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179171
PNG
(US9126941, RD90)
Show SMILES CN=C1N(C(=S)N(c2ccc(C)cc2)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C22H19F3N4S/c1-14-5-7-15(8-6-14)29-20(30)28(19(27-3)21(29)11-4-12-21)16-9-10-18(26-2)17(13-16)22(23,24)25/h5-10,13H,4,11-12H2,1,3H3/b27-19+
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n/an/a 222n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179213
PNG
(US9126941, RD133)
Show SMILES NC(=O)CCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F3N4O2S/c1-28-18-9-8-16(13-17(18)23(24,25)26)29-20(32)22(11-2-12-22)30(21(29)33)15-6-3-14(4-7-15)5-10-19(27)31/h3-4,6-9,13H,2,5,10-12H2,(H2,27,31)
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n/an/a 224n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179198
PNG
(US9126941, RD49)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C11CCCCCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N3OS/c1-16-7-9-17(10-8-16)30-22(32)29(21(31)23(30)13-5-3-4-6-14-23)18-11-12-20(28-2)19(15-18)24(25,26)27/h7-12,15H,3-6,13-14H2,1H3
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n/an/a 232n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179214
PNG
(US9126941, RD134)
Show SMILES CNC(=O)CCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4O2S/c1-28-19-10-9-17(14-18(19)24(25,26)27)30-21(33)23(12-3-13-23)31(22(30)34)16-7-4-15(5-8-16)6-11-20(32)29-2/h4-5,7-10,14H,3,6,11-13H2,2H3,(H,29,32)
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n/an/a 234n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179206
PNG
(US9126941, RD71)
Show SMILES Cc1ccccc1N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3OS/c1-13-6-3-4-7-17(13)27-19(29)26(18(28)20(27)10-5-11-20)14-8-9-16(25-2)15(12-14)21(22,23)24/h3-4,6-9,12H,5,10-11H2,1H3
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n/an/a 258n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179227
PNG
(US9126941, RD9)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(N)cc1
Show InChI InChI=1S/C19H15F3N4OS/c1-18(2)16(27)25(17(28)26(18)12-6-4-11(23)5-7-12)13-8-9-15(24-3)14(10-13)19(20,21)22/h4-10H,23H2,1-2H3
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n/an/a 273n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179240
PNG
(US9126941, RD59)
Show SMILES CC1(C)N(C(=S)N(C1=S)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(O)cc1
Show InChI InChI=1S/C19H14F3N3OS2/c1-18(2)16(27)24(17(28)25(18)11-4-7-13(26)8-5-11)12-6-9-15(23-3)14(10-12)19(20,21)22/h4-10,26H,1-2H3
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n/an/a 278n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179169
PNG
(US9126941, RD57)
Show SMILES FC(F)(F)c1cc(ccc1[N+]#[C-])N1C(=S)N(c2ccc(cc2)-c2ccccc2)C2(CCC2)C1=O
Show InChI InChI=1S/C26H18F3N3OS/c1-30-22-13-12-20(16-21(22)26(27,28)29)31-23(33)25(14-5-15-25)32(24(31)34)19-10-8-18(9-11-19)17-6-3-2-4-7-17/h2-4,6-13,16H,5,14-15H2
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n/an/a 283n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179209
PNG
(US9126941, RD110)
Show SMILES OCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O2S/c1-25-17-8-7-15(11-16(17)21(22,23)24)26-18(29)20(9-2-10-20)27(19(26)30)14-5-3-13(12-28)4-6-14/h3-8,11,28H,2,9-10,12H2
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n/an/a 311n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179241
PNG
(US9126941, RD60)
Show SMILES CC1(C)N(C(=O)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(O)cc1
Show InChI InChI=1S/C19H14F3N3O3/c1-18(2)16(27)24(17(28)25(18)11-4-7-13(26)8-5-11)12-6-9-15(23-3)14(10-12)19(20,21)22/h4-10,26H,1-2H3
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n/an/a 369n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179223
PNG
(US9126941, RD129)
Show SMILES COC(=O)CCCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3O3S/c1-29-20-12-11-18(15-19(20)25(26,27)28)30-22(33)24(13-4-14-24)31(23(30)35)17-9-7-16(8-10-17)5-3-6-21(32)34-2/h7-12,15H,3-6,13-14H2,2H3
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n/an/a 432n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179244
PNG
(US9126941, RD83)
Show SMILES Cc1ccnc(c1)N1C(=S)N(C(=O)C1(C)C)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N4OS/c1-11-7-8-24-15(9-11)26-17(28)25(16(27)18(26,2)3)12-5-6-14(23-4)13(10-12)19(20,21)22/h5-10H,1-3H3
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n/an/a 457n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179201
PNG
(US9126941, RD54)
Show SMILES FC(F)(F)c1cc(ccc1[N+]#[C-])N1C(=S)N(c2ccc(cc2)C#N)C2(CCCC2)C1=O
Show InChI InChI=1S/C22H15F3N4OS/c1-27-18-9-8-16(12-17(18)22(23,24)25)28-19(30)21(10-2-3-11-21)29(20(28)31)15-6-4-14(13-26)5-7-15/h4-9,12H,2-3,10-11H2
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n/an/a 469n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179202
PNG
(US9126941, RD55)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1C(=S)N(C(=O)C11CCCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4O3S/c1-25-17-9-8-15(12-16(17)21(22,23)24)26-18(29)20(10-2-3-11-20)27(19(26)32)13-4-6-14(7-5-13)28(30)31/h4-9,12H,2-3,10-11H2
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n/an/a 498n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179242
PNG
(US9126941, RD67)
Show SMILES Cc1ccc(cc1)N1C(=S)N(C(=O)C1(CCl)CCl)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14Cl2F3N3OS/c1-12-3-5-13(6-4-12)28-18(30)27(17(29)19(28,10-21)11-22)14-7-8-16(26-2)15(9-14)20(23,24)25/h3-9H,10-11H2,1H3
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n/an/a 521n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179253
PNG
(US9126941, RD65)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccccc1C(O)=O
Show InChI InChI=1S/C20H14F3N3O3S/c1-19(2)17(29)25(11-8-9-14(24-3)13(10-11)20(21,22)23)18(30)26(19)15-7-5-4-6-12(15)16(27)28/h4-10H,1-2H3,(H,27,28)
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n/an/a 523n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179200
PNG
(US9126941, RD53)
Show SMILES CN1CCC2(CC1)N(C(=S)N(C2=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(C)cc1
Show InChI InChI=1S/C23H21F3N4OS/c1-15-4-6-16(7-5-15)30-21(32)29(20(31)22(30)10-12-28(3)13-11-22)17-8-9-19(27-2)18(14-17)23(24,25)26/h4-9,14H,10-13H2,1,3H3
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n/an/a 638n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179225
PNG
(US9126941, RD137)
Show SMILES FC(F)(F)c1cc(ccc1[N+]#[C-])N1C(=S)N(c2ccc(cc2)N2CCNCC2)C2(CCC2)C1=O
Show InChI InChI=1S/C24H22F3N5OS/c1-28-20-8-7-18(15-19(20)24(25,26)27)31-21(33)23(9-2-10-23)32(22(31)34)17-5-3-16(4-6-17)30-13-11-29-12-14-30/h3-8,15,29H,2,9-14H2
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n/an/a 718n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179243
PNG
(US9126941, RD82)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccccn1
Show InChI InChI=1S/C18H13F3N4OS/c1-17(2)15(26)24(16(27)25(17)14-6-4-5-9-23-14)11-7-8-13(22-3)12(10-11)18(19,20)21/h4-10H,1-2H3
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n/an/a 723n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179224
PNG
(US9126941, RD135)
Show SMILES OCCNC(=O)CCc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3S/c1-29-20-9-8-18(15-19(20)25(26,27)28)31-22(35)24(11-2-12-24)32(23(31)36)17-6-3-16(4-7-17)5-10-21(34)30-13-14-33/h3-4,6-9,15,33H,2,5,10-14H2,(H,30,34)
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n/an/a 732n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
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=1/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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n/an/a 889n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM179254
PNG
(US9126941, RD84)
Show SMILES Cc1cc([nH]n1)N1C(=S)N(C(=O)C11CCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N5OS/c1-10-8-14(24-23-10)26-16(28)25(15(27)17(26)6-3-7-17)11-4-5-13(22-2)12(9-11)18(19,20)21/h4-5,8-9H,3,6-7H2,1H3,(H,23,24)
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n/an/a>1.00E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM179255
PNG
(US9126941, RD85)
Show SMILES FC(F)(F)c1cc(ccc1[N+]#[C-])N1C(=S)N(c2ccc3ccccc3c2)C2(CCC2)C1=O
Show InChI InChI=1S/C24H16F3N3OS/c1-28-20-10-9-17(14-19(20)24(25,26)27)29-21(31)23(11-4-12-23)30(22(29)32)18-8-7-15-5-2-3-6-16(15)13-18/h2-3,5-10,13-14H,4,11-12H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
The compounds were subjected to tests using an artificial AR response reporter system in a hormone refractory prostate cancer cell line. In this syst...


US Patent US9126941 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5T50
More data for this
Ligand-Target Pair
ABL


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 2n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (Q252H)


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 20n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (Y253F)


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 40n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (E255K)


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 100n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (M351T)


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 10n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (F359V)


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 20n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 0.5n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (Q252H)


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 1n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (Y253F)


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 1n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (E255K)


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 2n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (M351T)


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 0.700n/an/an/a7.425



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...


Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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