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Compile Data Set for Download or QSAR

Found 162 hits Enz. Inhib. hit(s) with Target = 'Bromodomain protein 4 (BRD4-BD1)'   
Target
(Institution)
LigandTarget
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
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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n/an/a 0.758n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205435
PNG
((6S+2S)-PEG7 (11))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C55H66Cl2N10O11S2/c1-33-35(3)79-54-46(33)48(38-7-11-40(56)12-8-38)60-42(51-64-62-36(4)66(51)54)31-44(68)58-15-17-72-19-21-74-23-25-76-27-29-78-30-28-77-26-24-75-22-20-73-18-16-59-53(70)50-34(2)47-49(39-9-13-41(57)14-10-39)61-43(32-45(69)71-6)52-65-63-37(5)67(52)55(47)80-50/h7-14,42-43H,15-32H2,1-6H3,(H,58,68)(H,59,70)/t42-,43-/s2
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n/an/a 0.789n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


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More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205456
PNG
((2S+2S)-PEG1 (5))
Show SMILES COC(=O)C[C@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)c1sc-2c(c1C)C(=N[C@@H](CC(=O)OC)c1nnc(C)n-21)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C44H42Cl2N10O7S2/c1-21-33-35(25-7-11-27(45)12-8-25)49-29(19-31(57)61-5)39-53-51-23(3)55(39)43(33)64-37(21)41(59)47-15-17-63-18-16-48-42(60)38-22(2)34-36(26-9-13-28(46)14-10-26)50-30(20-32(58)62-6)40-54-52-24(4)56(40)44(34)65-38/h7-14,29-30H,15-20H2,1-6H3,(H,47,59)(H,48,60)/t29-,30+
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n/an/a 1.17n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205432
PNG
((6S+2S)-PEG2 (8))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C45H46Cl2N10O6S2/c1-23-25(3)64-44-36(23)38(28-7-11-30(46)12-8-28)50-32(41-54-52-26(4)56(41)44)21-34(58)48-15-17-62-19-20-63-18-16-49-43(60)40-24(2)37-39(29-9-13-31(47)14-10-29)51-33(22-35(59)61-6)42-55-53-27(5)57(42)45(37)65-40/h7-14,32-33H,15-22H2,1-6H3,(H,48,58)(H,49,60)/t32-,33-/s2
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n/an/a 1.28n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205433
PNG
((6S+2S)-PEG3 (9))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C47H50Cl2N10O7S2/c1-25-27(3)67-46-38(25)40(30-7-11-32(48)12-8-30)52-34(43-56-54-28(4)58(43)46)23-36(60)50-15-17-64-19-21-66-22-20-65-18-16-51-45(62)42-26(2)39-41(31-9-13-33(49)14-10-31)53-35(24-37(61)63-6)44-57-55-29(5)59(44)47(39)68-42/h7-14,34-35H,15-24H2,1-6H3,(H,50,60)(H,51,62)/t34-,35-/s2
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n/an/a 2.25n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205434
PNG
((6S+2S)-PEG4 (10))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C49H54Cl2N10O8S2/c1-27-29(3)70-48-40(27)42(32-7-11-34(50)12-8-32)54-36(45-58-56-30(4)60(45)48)25-38(62)52-15-17-66-19-21-68-23-24-69-22-20-67-18-16-53-47(64)44-28(2)41-43(33-9-13-35(51)14-10-33)55-37(26-39(63)65-6)46-59-57-31(5)61(46)49(41)71-44/h7-14,36-37H,15-26H2,1-6H3,(H,52,62)(H,53,64)/t36-,37-/s2
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n/an/a 2.95n/an/an/an/an/an/a



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Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205430
PNG
((6S+2S)-PEG0 (6))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C41H38Cl2N10O4S2/c1-19-21(3)58-40-32(19)34(24-7-11-26(42)12-8-24)46-28(37-50-48-22(4)52(37)40)17-30(54)44-15-16-45-39(56)36-20(2)33-35(25-9-13-27(43)14-10-25)47-29(18-31(55)57-6)38-51-49-23(5)53(38)41(33)59-36/h7-14,28-29H,15-18H2,1-6H3,(H,44,54)(H,45,56)/t28-,29-/s2
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n/an/a 3.58n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205454
PNG
(2S+IBET-PEG2 (25))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C51H52ClN11O9S/c1-27-43-45(32-11-13-33(52)14-12-32)57-38(24-42(65)69-7)48-59-58-31(5)63(48)50(43)73-47(27)49(66)55-17-19-71-21-20-70-18-16-54-41(64)26-61-39-25-56-37-22-35(44-28(2)60-72-30(44)4)40(68-6)23-34(37)46(39)62(51(61)67)29(3)36-10-8-9-15-53-36/h8-15,22-23,25,29,38H,16-21,24,26H2,1-7H3,(H,54,64)(H,55,66)/t29-,38?/s2
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n/an/a 5.80n/an/an/an/an/an/a



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Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215738
PNG
(US9296748, II-25)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(cc12)C1CCOCC1)-c1cc(C)c(=O)n(C)n1
Show InChI InChI=1/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/s2
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n/an/a 8n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205447
PNG
(2S+IBET-PEG4 (27))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C55H60ClN11O11S/c1-31-47-49(36-11-13-37(56)14-12-36)61-42(28-46(69)73-7)52-63-62-35(5)67(52)54(47)79-51(31)53(70)59-17-19-75-21-23-77-25-24-76-22-20-74-18-16-58-45(68)30-65-43-29-60-41-26-39(48-32(2)64-78-34(48)4)44(72-6)27-38(41)50(43)66(55(65)71)33(3)40-10-8-9-15-57-40/h8-15,26-27,29,33,42H,16-25,28,30H2,1-7H3,(H,58,68)(H,59,70)/t33-,42?/s2
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n/an/a 10.3n/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205446
PNG
(2S+IBET-PEG3 (26))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C53H56ClN11O10S/c1-29-45-47(34-11-13-35(54)14-12-34)59-40(26-44(67)71-7)50-61-60-33(5)65(50)52(45)76-49(29)51(68)57-17-19-73-21-23-74-22-20-72-18-16-56-43(66)28-63-41-27-58-39-24-37(46-30(2)62-75-32(46)4)42(70-6)25-36(39)48(41)64(53(63)69)31(3)38-10-8-9-15-55-38/h8-15,24-25,27,31,40H,16-23,26,28H2,1-7H3,(H,56,66)(H,57,68)/t31-,40?/s2
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Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205441
PNG
(6S+IBET-PEG7 (22))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1/C60H72ClN11O12S/c1-37-41(5)85-59-54(37)56(43-11-13-44(61)14-12-43)66-49(58-68-67-42(6)72(58)59)34-52(73)63-16-18-77-20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-78-19-17-64-53(74)36-70-50-35-65-48-32-46(55-38(2)69-84-40(55)4)51(76-7)33-45(48)57(50)71(60(70)75)39(3)47-10-8-9-15-62-47/h8-15,32-33,35,39,49H,16-31,34,36H2,1-7H3,(H,63,73)(H,64,74)/t39-,49+/s2
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n/an/a 11.5n/an/an/an/an/an/a



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Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215675
PNG
(US9296748, I-11)
Show SMILES CN1CCN(CC1)c1ccc2nc(-c3cc(C)c(=O)n(C)n3)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C25H28N6O/c1-18-15-22(27-29(3)25(18)32)24-26-21-10-9-20(30-13-11-28(2)12-14-30)16-23(21)31(24)17-19-7-5-4-6-8-19/h4-10,15-16H,11-14,17H2,1-3H3
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n/an/a 12n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215779
PNG
(US9296748, IV-11)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(nc12)N1CCOC[C@@H]1C)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C25H28N6O2/c1-16-12-20(14-29(4)24(16)32)22-27-21-13-26-25(30-10-11-33-15-17(30)2)28-23(21)31(22)18(3)19-8-6-5-7-9-19/h5-9,12-14,17-18H,10-11,15H2,1-4H3/t17-,18-/s2
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n/an/a 12n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215718
PNG
(US9296748, II-5)
Show SMILES CN1CCN(CC1)c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cc(C)c(=O)n(C)n1
Show InChI InChI=1S/C24H27N7O/c1-17-13-19(27-29(3)24(17)32)23-26-20-15-25-22(30-11-9-28(2)10-12-30)14-21(20)31(23)16-18-7-5-4-6-8-18/h4-8,13-15H,9-12,16H2,1-3H3
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n/an/a 12n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215665
PNG
(US9296748, I-1)
Show SMILES CN1CCN(CC1)c1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C26H29N5O/c1-19-15-21(18-29(3)26(19)32)25-27-23-10-9-22(30-13-11-28(2)12-14-30)16-24(23)31(25)17-20-7-5-4-6-8-20/h4-10,15-16,18H,11-14,17H2,1-3H3
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n/an/a 12n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215775
PNG
(US9296748, IV-7)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cc(cnc2n1Cc1ccccc1)C1CCOCC1
Show InChI InChI=1S/C25H26N4O2/c1-17-12-21(16-28(2)25(17)30)23-27-22-13-20(19-8-10-31-11-9-19)14-26-24(22)29(23)15-18-6-4-3-5-7-18/h3-7,12-14,16,19H,8-11,15H2,1-2H3
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n/an/a 16n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215739
PNG
(US9296748, II-26)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(cc12)C1CCOCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C26H28N4O2/c1-17-13-21(16-29(3)26(17)31)25-28-23-15-27-22(20-9-11-32-12-10-20)14-24(23)30(25)18(2)19-7-5-4-6-8-19/h4-8,13-16,18,20H,9-12H2,1-3H3/t18-/s2
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n/an/a 16n/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215783
PNG
(US9296748, IV-15)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(nc12)N1CCOCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C24H26N6O2/c1-16-13-19(15-28(3)23(16)31)21-26-20-14-25-24(29-9-11-32-12-10-29)27-22(20)30(21)17(2)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12H2,1-3H3/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205442
PNG
(2S+IBET-PEG7 (28))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C61H72ClN11O14S/c1-37-53-55(42-11-13-43(62)14-12-42)67-48(34-52(75)79-7)58-69-68-41(5)73(58)60(53)88-57(37)59(76)65-17-19-81-21-23-83-25-27-85-29-31-86-30-28-84-26-24-82-22-20-80-18-16-64-51(74)36-71-49-35-66-47-32-45(54-38(2)70-87-40(54)4)50(78-6)33-44(47)56(49)72(61(71)77)39(3)46-10-8-9-15-63-46/h8-15,32-33,35,39,48H,16-31,34,36H2,1-7H3,(H,64,74)(H,65,76)/t39-,48?/s2
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215716
PNG
(US9296748, II-3)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cnc(cc2n1Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C24H25N5O2/c1-17-12-19(16-27(2)24(17)30)23-26-20-14-25-22(28-8-10-31-11-9-28)13-21(20)29(23)15-18-6-4-3-5-7-18/h3-7,12-14,16H,8-11,15H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215676
PNG
(US9296748, I-12)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccc(F)cc2n1Cc1ccccc1
Show InChI InChI=1S/C21H18FN3O/c1-14-10-16(13-24(2)21(14)26)20-23-18-9-8-17(22)11-19(18)25(20)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205444
PNG
(2S+IBET-PEG1 (24))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C49H48ClN11O8S/c1-25-41-43(30-11-13-31(50)14-12-30)55-36(22-40(63)67-7)46-57-56-29(5)61(46)48(41)70-45(25)47(64)53-17-19-68-18-16-52-39(62)24-59-37-23-54-35-20-33(42-26(2)58-69-28(42)4)38(66-6)21-32(35)44(37)60(49(59)65)27(3)34-10-8-9-15-51-34/h8-15,20-21,23,27,36H,16-19,22,24H2,1-7H3,(H,52,62)(H,53,64)/t27-,36?/s2
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215670
PNG
(US9296748, I-6)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccc(cc2n1Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C25H26N4O2/c1-18-14-20(17-27(2)25(18)30)24-26-22-9-8-21(28-10-12-31-13-11-28)15-23(22)29(24)16-19-6-4-3-5-7-19/h3-9,14-15,17H,10-13,16H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215714
PNG
(US9296748, II-1)
Show SMILES CN1CCN(CC1)c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C25H28N6O/c1-18-13-20(17-29(3)25(18)32)24-27-21-15-26-23(30-11-9-28(2)10-12-30)14-22(21)31(24)16-19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US9320741, (R)-JQ1)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/s2
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215774
PNG
(US9296748, IV-6)
Show SMILES CN1CCN(CC1)c1cnc2n(Cc3ccccc3)c(nc2c1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C25H28N6O/c1-18-13-20(17-29(3)25(18)32)23-27-22-14-21(30-11-9-28(2)10-12-30)15-26-24(22)31(23)16-19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215699
PNG
(US9296748, I-35)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2ccc(cc12)C1CCN(C)C(=O)C1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C28H30N4O2/c1-18-14-23(17-31(4)28(18)34)27-29-24-11-10-21(22-12-13-30(3)26(33)16-22)15-25(24)32(27)19(2)20-8-6-5-7-9-20/h5-11,14-15,17,19,22H,12-13,16H2,1-4H3/t19-,22?/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215732
PNG
(US9296748, II-19)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(cc12)N1CCOCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C25H27N5O2/c1-17-13-20(16-28(3)25(17)31)24-27-21-15-26-23(29-9-11-32-12-10-29)14-22(21)30(24)18(2)19-7-5-4-6-8-19/h4-8,13-16,18H,9-12H2,1-3H3/t18-/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205439
PNG
(6S+IBET-PEG3 (20))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1/C52H56ClN11O8S/c1-29-33(5)73-51-46(29)48(35-11-13-36(53)14-12-35)58-41(50-60-59-34(6)64(50)51)26-44(65)55-16-18-69-20-22-71-23-21-70-19-17-56-45(66)28-62-42-27-57-40-24-38(47-30(2)61-72-32(47)4)43(68-7)25-37(40)49(42)63(52(62)67)31(3)39-10-8-9-15-54-39/h8-15,24-25,27,31,41H,16-23,26,28H2,1-7H3,(H,55,65)(H,56,66)/t31-,41+/s2
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205440
PNG
(6S+IBET-PEG4 (21))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1/C54H60ClN11O9S/c1-31-35(5)76-53-48(31)50(37-11-13-38(55)14-12-37)60-43(52-62-61-36(6)66(52)53)28-46(67)57-16-18-71-20-22-73-24-25-74-23-21-72-19-17-58-47(68)30-64-44-29-59-42-26-40(49-32(2)63-75-34(49)4)45(70-7)27-39(42)51(44)65(54(64)69)33(3)41-10-8-9-15-56-41/h8-15,26-27,29,33,43H,16-25,28,30H2,1-7H3,(H,57,67)(H,58,68)/t33-,43+/s2
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215722
PNG
(US9296748, II-9)
Show SMILES CN(C)c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C22H23N5O/c1-15-10-17(14-26(4)22(15)28)21-24-18-12-23-20(25(2)3)11-19(18)27(21)13-16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM205452
PNG
(IBETx2-PEG7 (34))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1/C66H78N12O15/c1-41-61(45(5)92-73-41)49-33-53-47(35-57(49)83-7)63-55(37-71-53)75(65(81)77(63)43(3)51-13-9-11-15-67-51)39-59(79)69-17-19-85-21-23-87-25-27-89-29-31-91-32-30-90-28-26-88-24-22-86-20-18-70-60(80)40-76-56-38-72-54-34-50(62-42(2)74-93-46(62)6)58(84-8)36-48(54)64(56)78(66(76)82)44(4)52-14-10-12-16-68-52/h9-16,33-38,43-44H,17-32,39-40H2,1-8H3,(H,69,79)(H,70,80)/t43-,44+
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Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215702
PNG
(US9296748, I-38)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2ccc(cc12)C1CCN(C)C(=O)C1)-c1cc(C)c(=O)n(C)n1
Show InChI InChI=1/C27H29N5O2/c1-17-14-23(29-31(4)27(17)34)26-28-22-11-10-20(21-12-13-30(3)25(33)16-21)15-24(22)32(26)18(2)19-8-6-5-7-9-19/h5-11,14-15,18,21H,12-13,16H2,1-4H3/t18-,21?/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215773
PNG
(US9296748, IV-5)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cc(cnc2n1Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C24H25N5O2/c1-17-12-19(16-27(2)24(17)30)22-26-21-13-20(28-8-10-31-11-9-28)14-25-23(21)29(22)15-18-6-4-3-5-7-18/h3-7,12-14,16H,8-11,15H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215736
PNG
(US9296748, II-23)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cnccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN4O/c1-13-9-15(12-24(2)20(13)26)19-23-17-10-22-8-7-18(17)25(19)11-14-3-5-16(21)6-4-14/h3-10,12H,11H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215733
PNG
(US9296748, II-20)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cnc(cc2n1Cc1cccnc1)N1CCOCC1
Show InChI InChI=1S/C23H24N6O2/c1-16-10-18(15-27(2)23(16)30)22-26-19-13-25-21(28-6-8-31-9-7-28)11-20(19)29(22)14-17-4-3-5-24-12-17/h3-5,10-13,15H,6-9,14H2,1-2H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215735
PNG
(US9296748, II-22)
Show SMILES CC(c1ccccn1)n1c(nc2cnc(cc12)N1CCN(C)CC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C25H29N7O/c1-17-13-19(16-30(4)25(17)33)24-28-21-15-27-23(31-11-9-29(3)10-12-31)14-22(21)32(24)18(2)20-7-5-6-8-26-20/h5-8,13-16,18H,9-12H2,1-4H3
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215755
PNG
(US9296748, II-42)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(N)cc12)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C21H21N5O/c1-13-9-16(12-25(3)21(13)27)20-24-17-11-23-19(22)10-18(17)26(20)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H2,22,23)/t14-/s2
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215678
PNG
(US9296748, I-14)
Show SMILES CN1CCN(CC1)c1ccc2nc(-c3cn(C)c(=O)c(C)n3)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C25H28N6O/c1-18-25(32)29(3)17-22(26-18)24-27-21-10-9-20(30-13-11-28(2)12-14-30)15-23(21)31(24)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215737
PNG
(US9296748, II-24)
Show SMILES CC(C)c1cc2n([C@@H](C)c3ccccc3)c(nc2cn1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C24H26N4O/c1-15(2)20-12-22-21(13-25-20)26-23(19-11-16(3)24(29)27(5)14-19)28(22)17(4)18-9-7-6-8-10-18/h6-15,17H,1-5H3/t17-/s2
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215780
PNG
(US9296748, IV-12)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cc(N)cnc2n1Cc1ccccc1
Show InChI InChI=1S/C20H19N5O/c1-13-8-15(12-24(2)20(13)26)18-23-17-9-16(21)10-22-19(17)25(18)11-14-6-4-3-5-7-14/h3-10,12H,11,21H2,1-2H3
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215744
PNG
(US9296748, II-31)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(cc12)N1CCOC[C@@H]1C)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C26H29N5O2/c1-17-12-21(15-29(4)26(17)32)25-28-22-14-27-24(30-10-11-33-16-18(30)2)13-23(22)31(25)19(3)20-8-6-5-7-9-20/h5-9,12-15,18-19H,10-11,16H2,1-4H3/t18-,19-/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215728
PNG
(US9296748, II-15)
Show SMILES C[C@H]1COCCN1c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C25H27N5O2/c1-17-11-20(15-28(3)25(17)31)24-27-21-13-26-23(29-9-10-32-16-18(29)2)12-22(21)30(24)14-19-7-5-4-6-8-19/h4-8,11-13,15,18H,9-10,14,16H2,1-3H3/t18-/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215734
PNG
(US9296748, II-21)
Show SMILES CC(c1cccnc1)n1c(nc2cnc(OCC3CC3)cc12)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C24H25N5O2/c1-15-9-19(13-28(3)24(15)30)23-27-20-12-26-22(31-14-17-6-7-17)10-21(20)29(23)16(2)18-5-4-8-25-11-18/h4-5,8-13,16-17H,6-7,14H2,1-3H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215686
PNG
(US9296748, I-22)
Show SMILES COc1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C22H21N3O2/c1-15-11-17(14-24(2)22(15)26)21-23-19-10-9-18(27-3)12-20(19)25(21)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
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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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215762
PNG
(US9296748, III-3)
Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C20H18N4O/c1-14-11-16(13-23(2)20(14)25)18-22-17-9-6-10-21-19(17)24(18)12-15-7-4-3-5-8-15/h3-11,13H,12H2,1-2H3
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215723
PNG
(US9296748, II-10)
Show SMILES CN1CCN(CC1)c1cc2n(Cc3ccccc3)c(nc2cn1)-c1cn(C)c(=O)c(C)n1
Show InChI InChI=1S/C24H27N7O/c1-17-24(32)29(3)16-20(26-17)23-27-19-14-25-22(30-11-9-28(2)10-12-30)13-21(19)31(23)15-18-7-5-4-6-8-18/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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215697
PNG
(US9296748, I-33)
Show SMILES C[C@@H](c1ccccc1)n1c(nc2ccc(cc12)C1CN(C)CCO1)-c1cc(C)c(=O)n(C)n1
Show InChI InChI=1/C26H29N5O2/c1-17-14-22(28-30(4)26(17)32)25-27-21-11-10-20(24-16-29(3)12-13-33-24)15-23(21)31(25)18(2)19-8-6-5-7-9-19/h5-11,14-15,18,24H,12-13,16H2,1-4H3/t18-,24?/s2
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
Bromodomain protein 4 (BRD4-BD1)


(Homo sapiens (Human))
BDBM215674
PNG
(US9296748, I-10)
Show SMILES CCn1cc(cc(C)c1=O)-c1nc2ccc(cc2n1Cc1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C27H31N5O/c1-4-30-19-22(16-20(2)27(30)33)26-28-24-11-10-23(31-14-12-29(3)13-15-31)17-25(24)32(26)18-21-8-6-5-7-9-21/h5-11,16-17,19H,4,12-15,18H2,1-3H3
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 μM start concentration) in white OptiPlate-384 (Perki...


US Patent US9296748 (2016)

More data for this
Ligand-Target Pair
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