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Compile Data Set for Download or QSAR

Found 79 hits for UniProtKB: P62805   
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
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209487
PNG
(US9266891, III-28)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccc(F)cn1)N1CCOCC1
Show InChI InChI=1S/C25H27FN10O/c1-15(2)29-23-25-33-32-16(3)35(25)14-20(30-23)24-31-19-12-28-22(34-6-8-37-9-7-34)10-21(19)36(24)13-18-5-4-17(26)11-27-18/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209474
PNG
(US9266891, III-15)
Show SMILES COCCN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2cc(ccc2n1Cc1ccccc1)C1=NNC(=O)CC1C |t:43|
Show InChI InChI=1/C33H38N10O2/c1-21-17-29(44)38-39-30(21)24-9-10-28-26(18-24)36-32(43(28)19-23-7-5-4-6-8-23)27-20-42-22(2)37-40-33(42)31(35-27)34-25-11-13-41(14-12-25)15-16-45-3/h4-10,18,20-21,25H,11-17,19H2,1-3H3,(H,34,35)(H,38,44)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209481
PNG
(US9266891, III-22)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C23H24N10O/c1-15-29-30-23-21(24-2)27-18(14-32(15)23)22-28-17-12-26-20(31-7-9-34-10-8-31)11-19(17)33(22)13-16-5-3-4-6-25-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209482
PNG
(US9266891, III-23)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C24H25N9O/c1-16-29-30-24-22(25-2)27-20(15-32(16)24)23-28-19-7-6-18(31-9-11-34-12-10-31)13-21(19)33(23)14-17-5-3-4-8-26-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209457
PNG
(US9266891, II-1)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc(c(C)n1Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H23N7/c1-16-21(19-12-8-5-9-13-19)27-23(30(16)14-18-10-6-4-7-11-18)20-15-31-17(2)28-29-24(31)22(25-3)26-20/h4-13,15H,14H2,1-3H3,(H,25,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209508
PNG
(US9266891, III-49)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1cccnc1)N1CCOCC1
Show InChI InChI=1S/C23H24N10O/c1-15-29-30-23-21(24-2)27-18(14-32(15)23)22-28-17-12-26-20(31-6-8-34-9-7-31)10-19(17)33(22)13-16-4-3-5-25-11-16/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,24,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209509
PNG
(US9266891, III-50)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1cccnc1)N1CCOCC1
Show InChI InChI=1S/C24H25N9O/c1-16-29-30-24-22(25-2)27-20(15-32(16)24)23-28-19-6-5-18(31-8-10-34-11-9-31)12-21(19)33(23)14-17-4-3-7-26-13-17/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,25,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209475
PNG
(US9266891, III-16)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cc(ccc2n1Cc1ccccc1)C1=NNC(=O)CC1C |t:33|
Show InChI InChI=1/C26H25N9O/c1-15-11-22(36)31-32-23(15)18-9-10-21-19(12-18)29-25(35(21)13-17-7-5-4-6-8-17)20-14-34-16(2)30-33-26(34)24(27-3)28-20/h4-10,12,14-15H,11,13H2,1-3H3,(H,27,28)(H,31,36)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209485
PNG
(US9266891, III-26)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C26H29N9O/c1-17(2)28-24-26-32-31-18(3)34(26)16-22(29-24)25-30-21-8-7-20(33-10-12-36-13-11-33)14-23(21)35(25)15-19-6-4-5-9-27-19/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,28,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209471
PNG
(US9266891, III-12)
Show SMILES COCCN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C32H39N9O2/c1-23-36-37-32-30(33-25-10-12-38(13-11-25)14-17-42-2)34-28(22-40(23)32)31-35-27-9-8-26(39-15-18-43-19-16-39)20-29(27)41(31)21-24-6-4-3-5-7-24/h3-9,20,22,25H,10-19,21H2,1-2H3,(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209491
PNG
(US9266891, III-32)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccn1)N(C)C
Show InChI InChI=1S/C24H27N9/c1-15(2)26-22-24-30-29-16(3)32(24)14-20(27-22)23-28-19-10-9-18(31(4)5)12-21(19)33(23)13-17-8-6-7-11-25-17/h6-12,14-15H,13H2,1-5H3,(H,26,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209460
PNG
(US9266891, III-1)
Show SMILES CN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C26H28N8/c1-18-30-31-26-24(27-20-12-14-32(2)15-13-20)28-22(17-33(18)26)25-29-21-10-6-7-11-23(21)34(25)16-19-8-4-3-5-9-19/h3-11,17,20H,12-16H2,1-2H3,(H,27,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209507
PNG
(US9266891, III-48)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1cccnc1)N1CCN(C)CC1
Show InChI InChI=1S/C25H28N10/c1-17-30-31-25-23(26-2)28-21(16-34(17)25)24-29-20-7-6-19(33-11-9-32(3)10-12-33)13-22(20)35(24)15-18-5-4-8-27-14-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209463
PNG
(US9266891, III-4)
Show SMILES COCCN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C28H32N8O/c1-20-32-33-28-26(29-22-12-14-34(15-13-22)16-17-37-2)30-24(19-35(20)28)27-31-23-10-6-7-11-25(23)36(27)18-21-8-4-3-5-9-21/h3-11,19,22H,12-18H2,1-2H3,(H,29,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209453
PNG
(US9266891, I-5)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nn(C)c(C)c1Oc1ccccc1
Show InChI InChI=1S/C18H19N7O/c1-11-16(26-13-8-6-5-7-9-13)15(23-24(11)4)14-10-25-12(2)21-22-18(25)17(19-3)20-14/h5-10H,1-4H3,(H,19,20)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209480
PNG
(US9266891, III-21)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccn1)N1CCN(C)CC1
Show InChI InChI=1S/C25H28N10/c1-17-30-31-25-23(26-2)28-21(16-34(17)25)24-29-20-8-7-19(33-12-10-32(3)11-13-33)14-22(20)35(24)15-18-6-4-5-9-27-18/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209464
PNG
(US9266891, III-5)
Show SMILES COCCN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C28H31FN8O/c1-19-33-34-28-26(30-22-11-13-35(14-12-22)15-16-38-2)31-24(18-36(19)28)27-32-23-5-3-4-6-25(23)37(27)17-20-7-9-21(29)10-8-20/h3-10,18,22H,11-17H2,1-2H3,(H,30,31)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209470
PNG
(US9266891, III-11)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(nc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N11/c1-16-30-31-23-20(25-2)27-19(15-34(16)23)22-28-18-13-26-24(33-11-9-32(3)10-12-33)29-21(18)35(22)14-17-7-5-4-6-8-17/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209465
PNG
(US9266891, III-6)
Show SMILES COCCN1CCC(CC1)Nc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C28H30F2N8O/c1-18-34-35-28-26(31-20-9-11-36(12-10-20)13-14-39-2)32-24(17-37(18)28)27-33-23-5-3-4-6-25(23)38(27)16-19-7-8-21(29)22(30)15-19/h3-8,15,17,20H,9-14,16H2,1-2H3,(H,31,32)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209467
PNG
(US9266891, III-8)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C25H28N10/c1-17-30-31-25-23(26-2)28-20(16-34(17)25)24-29-19-14-27-22(33-11-9-32(3)10-12-33)13-21(19)35(24)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,28)
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209472
PNG
(US9266891, III-13)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209489
PNG
(US9266891, III-30)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1/C26H30N10O/c1-16(2)29-24-26-33-32-18(4)35(26)14-21(30-24)25-31-20-12-28-23(34-9-10-37-15-17(34)3)11-22(20)36(25)13-19-7-5-6-8-27-19/h5-8,11-12,14,16-17H,9-10,13,15H2,1-4H3,(H,29,30)/t17-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209488
PNG
(US9266891, III-29)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCOC[C@H]1C |r|
Show InChI InChI=1/C26H30N10O/c1-16(2)29-24-26-33-32-18(4)35(26)14-21(30-24)25-31-20-12-28-23(34-9-10-37-15-17(34)3)11-22(20)36(25)13-19-7-5-6-8-27-19/h5-8,11-12,14,16-17H,9-10,13,15H2,1-4H3,(H,29,30)/t17-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209486
PNG
(US9266891, III-27)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C25H28N10O/c1-16(2)28-23-25-32-31-17(3)34(25)15-20(29-23)24-30-19-13-27-22(33-8-10-36-11-9-33)12-21(19)35(24)14-18-6-4-5-7-26-18/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,28,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209473
PNG
(US9266891, III-14)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccc(cc2n1Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C25H26N8O/c1-17-29-30-25-23(26-2)27-21(16-32(17)25)24-28-20-9-8-19(31-10-12-34-13-11-31)14-22(20)33(24)15-18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,26,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209484
PNG
(US9266891, III-25)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cc(ccc2n1Cc1ccccn1)C1CCOCC1
Show InChI InChI=1S/C25H26N8O/c1-16-30-31-25-23(26-2)28-21(15-32(16)25)24-29-20-13-18(17-8-11-34-12-9-17)6-7-22(20)33(24)14-19-5-3-4-10-27-19/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3,(H,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209512
PNG
(US9266891, III-53)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccncc1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N11/c1-16-30-31-24-22(25-2)28-19(15-34(16)24)23-29-18-13-27-21(33-10-8-32(3)9-11-33)12-20(18)35(23)14-17-4-6-26-7-5-17/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209506
PNG
(US9266891, III-47)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1cccnc1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N11/c1-16-30-31-24-22(25-2)28-19(15-34(16)24)23-29-18-13-27-21(33-9-7-32(3)8-10-33)11-20(18)35(23)14-17-5-4-6-26-12-17/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179292
PNG
(US9125915, compound 17)
Show SMILES CONC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:7|
Show InChI InChI=1/C20H20ClN5O2S/c1-10-11(2)29-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(27)25-28-4)19-24-23-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,25,27)/t15-/s2
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Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209510
PNG
(US9266891, III-51)
Show SMILES Cc1nnc2c(N[C@@H]3CCOC3)nc(cn12)-c1nc2cnc(cc2n1Cc1cccnc1)N1CCOCC1 |r|
Show InChI InChI=1/C26H28N10O2/c1-17-32-33-26-24(29-19-4-8-38-16-19)30-21(15-35(17)26)25-31-20-13-28-23(34-6-9-37-10-7-34)11-22(20)36(25)14-18-3-2-5-27-12-18/h2-3,5,11-13,15,19H,4,6-10,14,16H2,1H3,(H,29,30)/t19-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209479
PNG
(US9266891, III-20)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N11/c1-16-30-31-24-22(25-2)28-19(15-34(16)24)23-29-18-13-27-21(33-10-8-32(3)9-11-33)12-20(18)35(23)14-17-6-4-5-7-26-17/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209490
PNG
(US9266891, III-31)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)N(C)C
Show InChI InChI=1S/C23H26N10/c1-14(2)26-21-23-30-29-15(3)32(23)13-18(27-21)22-28-17-11-25-20(31(4)5)10-19(17)33(22)12-16-8-6-7-9-24-16/h6-11,13-14H,12H2,1-5H3,(H,26,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209496
PNG
(US9266891, III-37)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnccc2n1Cc1ccccn1
Show InChI InChI=1S/C21H21N9/c1-13(2)24-19-21-28-27-14(3)29(21)12-17(25-19)20-26-16-10-22-9-7-18(16)30(20)11-15-6-4-5-8-23-15/h4-10,12-13H,11H2,1-3H3,(H,24,25)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209468
PNG
(US9266891, III-9)
Show SMILES CN1CCN(CC1)c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cn2c(C)nnc2c(C)n1
Show InChI InChI=1S/C25H27N9/c1-17-24-30-29-18(2)33(24)16-21(27-17)25-28-20-14-26-23(32-11-9-31(3)10-12-32)13-22(20)34(25)15-19-7-5-4-6-8-19/h4-8,13-14,16H,9-12,15H2,1-3H3
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209494
PNG
(US9266891, III-35)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2ccc(C)cc2n1Cc1ccccn1
Show InChI InChI=1S/C23H24N8/c1-14(2)25-21-23-29-28-16(4)30(23)13-19(26-21)22-27-18-9-8-15(3)11-20(18)31(22)12-17-7-5-6-10-24-17/h5-11,13-14H,12H2,1-4H3,(H,25,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209458
PNG
(US9266891, II-2)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc(C)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C19H21N7/c1-12-13(2)25(10-15-8-6-5-7-9-15)18(21-12)16-11-26-14(3)23-24-19(26)17(20-4)22-16/h5-9,11H,10H2,1-4H3,(H,20,22)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209497
PNG
(US9266891, III-38)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1cccc(C)n1)N1CCOCC1
Show InChI InChI=1S/C26H30N10O/c1-16(2)28-24-26-33-32-18(4)35(26)15-21(30-24)25-31-20-13-27-23(34-8-10-37-11-9-34)12-22(20)36(25)14-19-7-5-6-17(3)29-19/h5-7,12-13,15-16H,8-11,14H2,1-4H3,(H,28,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209476
PNG
(US9266891, III-17)
Show SMILES CCNc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30N10/c1-4-27-24-26-32-31-18(2)35(26)17-21(29-24)25-30-20-15-28-23(34-12-10-33(3)11-13-34)14-22(20)36(25)16-19-8-6-5-7-9-19/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,27,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179288
PNG
(US9125915, compound 13)
Show SMILES CNC(=O)CC1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |c:6|
Show InChI InChI=1/C20H20ClN5OS/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)23-15(9-16(27)22-4)19-25-24-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,22,27)
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Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209469
PNG
(US9266891, III-10)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C20H18N8/c1-13-25-26-20-17(21-2)23-16(12-27(13)20)19-24-15-9-6-10-22-18(15)28(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,23)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209452
PNG
(US9266891, I-4)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nn(C)c(C)c1Cc1ccccc1
Show InChI InChI=1S/C19H21N7/c1-12-15(10-14-8-6-5-7-9-14)17(24-25(12)4)16-11-26-13(2)22-23-19(26)18(20-3)21-16/h5-9,11H,10H2,1-4H3,(H,20,21)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209499
PNG
(US9266891, III-40)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccn1)C(C)C
Show InChI InChI=1S/C24H27N9/c1-14(2)18-10-21-19(11-26-18)29-23(33(21)12-17-8-6-7-9-25-17)20-13-32-16(5)30-31-24(32)22(28-20)27-15(3)4/h6-11,13-15H,12H2,1-5H3,(H,27,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
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n/an/a 18.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209483
PNG
(US9266891, III-24)
Show SMILES Cc1nnc2c(N[C@@H]3CCOC3)nc(cn12)-c1nc2cnc(cc2n1Cc1ccccn1)N1CCOCC1 |r|
Show InChI InChI=1/C26H28N10O2/c1-17-32-33-26-24(29-19-5-9-38-16-19)30-21(15-35(17)26)25-31-20-13-28-23(34-7-10-37-11-8-34)12-22(20)36(25)14-18-4-2-3-6-27-18/h2-4,6,12-13,15,19H,5,7-11,14,16H2,1H3,(H,29,30)/t19-/s2
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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209492
PNG
(US9266891, III-33)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccccn1
Show InChI InChI=1S/C22H22N8/c1-14(2)24-20-22-28-27-15(3)29(22)13-18(25-20)21-26-17-9-4-5-10-19(17)30(21)12-16-8-6-7-11-23-16/h4-11,13-14H,12H2,1-3H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179289
PNG
(US9125915, compound 14)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1/C21H22ClN5O2S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)24-16(10-17(29)23-8-9-28)20-26-25-13(3)27(20)21/h4-7,16,28H,8-10H2,1-3H3,(H,23,29)
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n/an/a 21n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209466
PNG
(US9266891, III-7)
Show SMILES CNc1nc(cn2c(C)nnc12)-c1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C21H19N7/c1-14-25-26-21-19(22-2)23-17(13-27(14)21)20-24-16-10-6-7-11-18(16)28(20)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,23)
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209477
PNG
(US9266891, III-18)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C27H32N10/c1-18(2)29-25-27-33-32-19(3)36(27)17-22(30-25)26-31-21-15-28-24(35-12-10-34(4)11-13-35)14-23(21)37(26)16-20-8-6-5-7-9-20/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,29,30)
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n/an/a 26n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209495
PNG
(US9266891, III-36)
Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(C)cc2n1Cc1ccccn1
Show InChI InChI=1S/C22H23N9/c1-13(2)25-20-22-29-28-15(4)30(22)12-18(26-20)21-27-17-10-24-14(3)9-19(17)31(21)11-16-7-5-6-8-23-16/h5-10,12-13H,11H2,1-4H3,(H,25,26)
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
BRD4-BD1 and Histone H4


(Homo sapiens (Human))
BDBM209459
PNG
(US9266891, II-3)
Show SMILES Cc1nc(-c2cn3c(C)nnc3c(C)n2)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C19H20N6/c1-12-14(3)24(10-16-8-6-5-7-9-16)19(21-12)17-11-25-15(4)22-23-18(25)13(2)20-17/h5-9,11H,10H2,1-4H3
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n/an/a 31n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Compounds are diluted in serial dilution 1:5 in assay buffer from 10 mM stock in DMSO (100 uM start concentration) in white OptiPlate-384 (PerkinElme...


US Patent US9266891 (2016)

More data for this
Ligand-Target Pair
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