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Compile Data Set for Download or QSAR

Found 1755 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4'   
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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/s2
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1/2 by BROMOscan assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/s2
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1 by BROMOscan assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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...


Nat Chem Biol 12: 1089-1096 (2016)

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...


Nat Chem Biol 12: 1089-1096 (2016)

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


(Homo sapiens (Human))
BDBM50353589
PNG
(CHEMBL1828979)
Show SMILES Cc1noc(C)c1-c1ccccc1
Show InChI InChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence an...


Citation and Details
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...


Nat Chem Biol 12: 1089-1096 (2016)

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...


Nat Chem Biol 12: 1089-1096 (2016)

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...


Nat Chem Biol 12: 1089-1096 (2016)

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



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...


Nat Chem Biol 12: 1089-1096 (2016)

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


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/s2
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 2 by BROMOscan assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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...


Nat Chem Biol 12: 1089-1096 (2016)

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



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...


Nat Chem Biol 12: 1089-1096 (2016)

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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266)
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=1S/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-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Institute of Molecular and Cellular, Biosciences, The University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan. Electronic address: noguchi@iam.u-tokyo.ac.jp.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay


Citation and Details
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...


Nat Chem Biol 12: 1089-1096 (2016)

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


(Homo sapiens (Human))
BDBM150127
PNG
(US8975417, 195)
Show SMILES Cc1nn(C2CC2)c2C(=O)N(C(c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C(F)F)n2n1
Show InChI InChI=1/C22H18ClF2N7O/c1-10-9-15(29-32-20(10)26-27-21(32)19(24)25)30-17(12-3-5-13(23)6-4-12)16-11(2)28-31(14-7-8-14)18(16)22(30)33/h3-6,9,14,17,19H,7-8H2,1-2H3
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n/an/a<11n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150047
PNG
(US8975417, 107)
Show SMILES CCc1nn(C2CC2)c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C)n2c1
Show InChI InChI=1/C24H23ClN6O/c1-4-19-20-21(15-5-7-16(25)8-6-15)30(24(32)22(20)31(28-19)17-9-10-17)18-11-13(2)23-27-26-14(3)29(23)12-18/h5-8,11-12,17,21H,4,9-10H2,1-3H3/t21-/s2
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n/an/a<11n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150130
PNG
(US8975417, 163)
Show SMILES COCc1nn(C2CC2)c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(N)c2nnc(C)n2c1
Show InChI InChI=1/C23H22ClN7O2/c1-12-26-27-22-17(25)9-16(10-29(12)22)30-20(13-3-5-14(24)6-4-13)19-18(11-33-2)28-31(15-7-8-15)21(19)23(30)32/h3-6,9-10,15,20H,7-8,11,25H2,1-2H3/t20-/s2
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n/an/a<11n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150133
PNG
(US8975417, 166)
Show SMILES Cc1nnc2c(C)cc(cn12)N1[C@@H](c2c(CO)nn(C3CC3)c2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H21ClN6O2/c1-12-9-17(10-28-13(2)25-26-22(12)28)29-20(14-3-5-15(24)6-4-14)19-18(11-31)27-30(16-7-8-16)21(19)23(29)32/h3-6,9-10,16,20,31H,7-8,11H2,1-2H3/t20-/s2
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n/an/a<11n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150062
PNG
(US8975417, 122)
Show SMILES Cc1nn(C2CC2)c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C)n2n1
Show InChI InChI=1/C22H20ClN7O/c1-11-10-17(27-29-13(3)24-25-21(11)29)28-19(14-4-6-15(23)7-5-14)18-12(2)26-30(16-8-9-16)20(18)22(28)31/h4-7,10,16,19H,8-9H2,1-3H3/t19-/s2
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n/an/a<11n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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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n/an/a 11.3n/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...


Nat Chem Biol 12: 1089-1096 (2016)

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



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...


Nat Chem Biol 12: 1089-1096 (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))
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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM150050
PNG
(US8975417, 110)
Show SMILES Cc1nn(C2CC2)c2C(=O)N(C(c12)c1ccc(Cl)cc1)c1cc(C)c2nnn(C)c2n1
Show InChI InChI=1/C22H20ClN7O/c1-11-10-16(24-21-18(11)25-27-28(21)3)29-19(13-4-6-14(23)7-5-13)17-12(2)26-30(15-8-9-15)20(17)22(29)31/h4-7,10,15,19H,8-9H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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))
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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM150044
PNG
(US8975417, 104)
Show SMILES CC(C)n1nc(C)c2[C@H](N(C(=O)c12)c1cc(C)c(=O)n(C)c1)c1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClN4O2/c1-12(2)27-20-18(14(4)24-27)19(15-6-8-16(23)9-7-15)26(22(20)29)17-10-13(3)21(28)25(5)11-17/h6-12,19H,1-5H3/t19-/s2
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n/an/a 13n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150131
PNG
(US8975417, 164)
Show SMILES Cc1nnc2c(C)cc(cn12)N1[C@@H](c2c(nn(C)c2C1=O)C1CC1)c1ccc(Cl)cc1
Show InChI InChI=1/C23H21ClN6O/c1-12-10-17(11-29-13(2)25-26-22(12)29)30-20(15-6-8-16(24)9-7-15)18-19(14-4-5-14)27-28(3)21(18)23(30)31/h6-11,14,20H,4-5H2,1-3H3/t20-/s2
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n/an/a 13n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150059
PNG
(US8975417, 119)
Show SMILES Cc1nn(C2CC2)c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C)n2c1
Show InChI InChI=1/C23H21ClN6O/c1-12-10-18(11-28-14(3)25-26-22(12)28)29-20(15-4-6-16(24)7-5-15)19-13(2)27-30(17-8-9-17)21(19)23(29)31/h4-7,10-11,17,20H,8-9H2,1-3H3/t20-/s2
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n/an/a 13n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150028
PNG
(US8975417, 85)
Show SMILES Cc1nn(C2CC2)c2C(=O)N(C(c12)c1ccc(Cl)cc1)c1cc(C)c2nnn(C)c2c1
Show InChI InChI=1/C23H21ClN6O/c1-12-10-17(11-18-20(12)25-27-28(18)3)29-21(14-4-6-15(24)7-5-14)19-13(2)26-30(16-8-9-16)22(19)23(29)31/h4-7,10-11,16,21H,8-9H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150132
PNG
(US8975417, 165)
Show SMILES Cc1n[nH]c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C)n2c1
Show InChI InChI=1/C20H17ClN6O/c1-10-8-15(9-26-12(3)23-25-19(10)26)27-18(13-4-6-14(21)7-5-13)16-11(2)22-24-17(16)20(27)28/h4-9,18H,1-3H3,(H,22,24)/t18-/s2
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n/an/a 15n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150102
PNG
(US8975417, 170)
Show SMILES CCn1nc(C)c2C(N(C(=O)c12)c1cc(C)c(=O)n(C)c1)c1ccc(Cl)cc1F
Show InChI InChI=1/C21H20ClFN4O2/c1-5-26-19-17(12(3)24-26)18(15-7-6-13(22)9-16(15)23)27(21(19)29)14-8-11(2)20(28)25(4)10-14/h6-10,18H,5H2,1-4H3
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n/an/a 15n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150032
PNG
(US8975417, 90)
Show SMILES Cc1nn(-c2ccnn2C)c2C(=O)N(C(c12)c1ccc(Cl)cc1)c1cc(C)c2nnc(C)n2c1
Show InChI InChI=1/C24H21ClN8O/c1-13-11-18(12-31-15(3)27-28-23(13)31)32-21(16-5-7-17(25)8-6-16)20-14(2)29-33(22(20)24(32)34)19-9-10-26-30(19)4/h5-12,21H,1-4H3
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n/an/a 15n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 15.5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 15.5n/an/an/an/an/an/a



Japan Science and Technology Agency

Curated by ChEMBL


Assay Description
Displacement of acetylated histone peptide from BRD4-BD1,2 by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM150109
PNG
(US8975417, 177)
Show SMILES COc1ccccc1-n1nc(C)c2C(N(C(=O)c12)c1cc(C)c2nnc(C)n2c1)c1ccc(F)cc1F
Show InChI InChI=1/C27H22F2N6O2/c1-14-11-18(13-33-16(3)30-31-26(14)33)34-24(19-10-9-17(28)12-20(19)29)23-15(2)32-35(25(23)27(34)36)21-7-5-6-8-22(21)37-4/h5-13,24H,1-4H3
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n/an/a 16n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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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n/an/a 17n/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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50092312
PNG
(BIRABRESIB | Birabresib | MK-8628 | OTX-015)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/s2
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n/an/a 17n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f...


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


(Homo sapiens (Human))
BDBM149993
PNG
(US8975417, 49)
Show SMILES Cc1nn(C2CC2)c2C(=O)N([C@@H](c12)c1ccc(Cl)cc1)c1cc(C)c(=O)n(C)c1
Show InChI InChI=1/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/s2
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n/an/a 17n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150049
PNG
(US8975417, 109)
Show SMILES COc1ncccc1-n1nc(C)c2C(N(C(=O)c12)c1cc(C)c2nnn(C)c2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C25H21ClN8O2/c1-13-12-18(28-23-20(13)29-31-32(23)3)33-21(15-7-9-16(26)10-8-15)19-14(2)30-34(22(19)25(33)35)17-6-5-11-27-24(17)36-4/h5-12,21H,1-4H3
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n/an/a 17n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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


(Homo sapiens (Human))
BDBM150051
PNG
(US8975417, 111)
Show SMILES COc1ncccc1-n1nc(C)c2C(N(C(=O)c12)c1cc(C)c2nnc(C)n2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C25H21ClN8O2/c1-13-12-19(31-33-15(3)28-29-23(13)33)32-21(16-7-9-17(26)10-8-16)20-14(2)30-34(22(20)25(32)35)18-6-5-11-27-24(18)36-4/h5-12,21H,1-4H3
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n/an/a 17n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


US Patent US8975417 (2015)

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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n/an/a 17.4n/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...


Nat Chem Biol 12: 1089-1096 (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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n/an/a 18n/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-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 18n/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))
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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n/an/a 18.1n/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...


Nat Chem Biol 12: 1089-1096 (2016)

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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n/an/a 19n/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
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