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Compile Data Set for Download or QSAR

Found 229 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 (BRD4) (aa 44-168)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/an/a 16.7n/an/an/a7.4n/a



Dana-Farber Cancer Institute Inc



Assay Description
ITC experiments were carried out on anAuto-ITC200 titration microcalorimeter (Malvern Instruments). All experimentswere carried out at 25 C while st...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10124009, C...)
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/an/a 39.5n/an/an/a7.4n/a



Dana-Farber Cancer Institute Inc



Assay Description
ITC experiments were carried out on anAuto-ITC200 titration microcalorimeter (Malvern Instruments). All experimentswere carried out at 25 C while st...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 1.28n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 2.25n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 2.95n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 0.789n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205436
PNG
(6S+IBET-PEG0 (17))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C46H44ClN11O5S/c1-23-27(5)64-45-40(23)42(29-11-13-30(47)14-12-29)52-35(44-54-53-28(6)58(44)45)20-38(59)49-16-17-50-39(60)22-56-36-21-51-34-18-32(41-24(2)55-63-26(41)4)37(62-7)19-31(34)43(36)57(46(56)61)25(3)33-10-8-9-15-48-33/h8-15,18-19,21,25,35H,16-17,20,22H2,1-7H3,(H,49,59)(H,50,60)/t25-,35+/m1/s1
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n/an/a 404n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205437
PNG
(6S+IBET-PEG1 (18))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C48H48ClN11O6S/c1-25-29(5)67-47-42(25)44(31-11-13-32(49)14-12-31)54-37(46-56-55-30(6)60(46)47)22-40(61)51-16-18-65-19-17-52-41(62)24-58-38-23-53-36-20-34(43-26(2)57-66-28(43)4)39(64-7)21-33(36)45(38)59(48(58)63)27(3)35-10-8-9-15-50-35/h8-15,20-21,23,27,37H,16-19,22,24H2,1-7H3,(H,51,61)(H,52,62)/t27-,37+/m1/s1
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n/an/a 54n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205438
PNG
(6S+IBET-PEG2 (19))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C50H52ClN11O7S/c1-27-31(5)70-49-44(27)46(33-11-13-34(51)14-12-33)56-39(48-58-57-32(6)62(48)49)24-42(63)53-16-18-67-20-21-68-19-17-54-43(64)26-60-40-25-55-38-22-36(45-28(2)59-69-30(45)4)41(66-7)23-35(38)47(40)61(50(60)65)29(3)37-10-8-9-15-52-37/h8-15,22-23,25,29,39H,16-21,24,26H2,1-7H3,(H,53,63)(H,54,64)/t29-,39+/m1/s1
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n/an/a 58.6n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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+/m1/s1
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n/an/a 27.4n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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+/m1/s1
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n/an/a 29.5n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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+/m1/s1
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n/an/a 11.5n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205443
PNG
(2S+IBET-PEG0 (23))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H44ClN11O7S/c1-23-39-41(28-11-13-29(48)14-12-28)53-34(20-38(61)65-7)44-55-54-27(5)59(44)46(39)67-43(23)45(62)51-17-16-50-37(60)22-57-35-21-52-33-18-31(40-24(2)56-66-26(40)4)36(64-6)19-30(33)42(35)58(47(57)63)25(3)32-10-8-9-15-49-32/h8-15,18-19,21,25,34H,16-17,20,22H2,1-7H3,(H,50,60)(H,51,62)/t25-,34?/m1/s1
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n/an/a 439n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205453
PNG
(MTI (35))
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1
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n/an/an/a 3.09n/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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?/m1/s1
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n/an/a 11.3n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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?/m1/s1
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n/an/a 10.3n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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?/m1/s1
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n/an/a 17.4n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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?/m1/s1
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n/an/a 5.80n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205448
PNG
(IBETx2-PEG0 (29))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C52H50N12O8/c1-27-47(31(5)71-59-27)35-19-39-33(21-43(35)69-7)49-41(23-57-39)61(51(67)63(49)29(3)37-13-9-11-15-53-37)25-45(65)55-17-18-56-46(66)26-62-42-24-58-40-20-36(48-28(2)60-72-32(48)6)44(70-8)22-34(40)50(42)64(52(62)68)30(4)38-14-10-12-16-54-38/h9-16,19-24,29-30H,17-18,25-26H2,1-8H3,(H,55,65)(H,56,66)/t29-,30+
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n/an/a 209n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205449
PNG
(IBETx2-PEG1 (30))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+
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n/an/a 108n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205445
PNG
(IBETx2-PEG2 (31))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C56H58N12O10/c1-31-51(35(5)77-63-31)39-23-43-37(25-47(39)73-7)53-45(27-61-43)65(55(71)67(53)33(3)41-13-9-11-15-57-41)29-49(69)59-17-19-75-21-22-76-20-18-60-50(70)30-66-46-28-62-44-24-40(52-32(2)64-78-36(52)6)48(74-8)26-38(44)54(46)68(56(66)72)34(4)42-14-10-12-16-58-42/h9-16,23-28,33-34H,17-22,29-30H2,1-8H3,(H,59,69)(H,60,70)/t33-,34+
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n/an/a 117n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205450
PNG
(IBETx2-PEG3 (32))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C58H62N12O11/c1-33-53(37(5)80-65-33)41-25-45-39(27-49(41)75-7)55-47(29-63-45)67(57(73)69(55)35(3)43-13-9-11-15-59-43)31-51(71)61-17-19-77-21-23-79-24-22-78-20-18-62-52(72)32-68-48-30-64-46-26-42(54-34(2)66-81-38(54)6)50(76-8)28-40(46)56(48)70(58(68)74)36(4)44-14-10-12-16-60-44/h9-16,25-30,35-36H,17-24,31-32H2,1-8H3,(H,61,71)(H,62,72)/t35-,36+
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n/an/a 53.4n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205451
PNG
(IBETx2-PEG4 (33))
Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C60H66N12O12/c1-35-55(39(5)83-67-35)43-27-47-41(29-51(43)77-7)57-49(31-65-47)69(59(75)71(57)37(3)45-13-9-11-15-61-45)33-53(73)63-17-19-79-21-23-81-25-26-82-24-22-80-20-18-64-54(74)34-70-50-32-66-48-28-44(56-36(2)68-84-40(56)6)52(78-8)30-42(48)58(50)72(60(70)76)38(4)46-14-10-12-16-62-46/h9-16,27-32,37-38H,17-26,33-34H2,1-8H3,(H,63,73)(H,64,74)/t37-,38+
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n/an/a 73.7n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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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n/an/a 30.5n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US93...)
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-/m1/s1
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n/an/a 21n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205455
PNG
((6S+6S)-PEG1 (4))
Show SMILES Cc1sc-2c(c1C)C(=N[C@H](CC(=O)NCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H42Cl2N10O3S2/c1-21-23(3)58-41-35(21)37(27-7-11-29(43)12-8-27)47-31(39-51-49-25(5)53(39)41)19-33(55)45-15-17-57-18-16-46-34(56)20-32-40-52-50-26(6)54(40)42-36(22(2)24(4)59-42)38(48-32)28-9-13-30(44)14-10-28/h7-14,31-32H,15-20H2,1-6H3,(H,45,55)(H,46,56)/t31-,32+
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n/an/a 158n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 0.758n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/a 3.58n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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?/m1/s1
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n/an/a 18.1n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205453
PNG
(MTI (35))
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1
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0.0990n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193884
PNG
(1(R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-meth...)
Show SMILES CC1Nc2cc(ccc2N(Cc2ccccc2)C1=O)-c1c(C)noc1C
Show InChI InChI=1S/C21H21N3O2/c1-13-20(15(3)26-23-13)17-9-10-19-18(11-17)22-14(2)21(25)24(19)12-16-7-5-4-6-8-16/h4-11,14,22H,12H2,1-3H3
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n/an/a 75n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193885
PNG
(2(R)-6-(3,5-dimethylisoxazol-4-yl)-4-(4-methoxyben...)
Show SMILES COc1ccc(CN2C(C)C(=O)Nc3ccc(cc23)-c2c(C)noc2C)cc1
Show InChI InChI=1S/C22H23N3O3/c1-13-21(15(3)28-24-13)17-7-10-19-20(11-17)25(14(2)22(26)23-19)12-16-5-8-18(27-4)9-6-16/h5-11,14H,12H2,1-4H3,(H,23,26)
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n/an/a 160n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193886
PNG
(3(R)-4-(4-chlorobenzyl)-6-(3,5-dimethylisoxazol-4-...)
Show SMILES C[C@H]1N(Cc2ccc(Cl)cc2)c2cc(ccc2NC1=O)-c1c(C)noc1C
Show InChI InChI=1S/C21H20ClN3O2/c1-12-20(14(3)27-24-12)16-6-9-18-19(10-16)25(13(2)21(26)23-18)11-15-4-7-17(22)8-5-15/h4-10,13H,11H2,1-3H3,(H,23,26)/t13-/m1/s1
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n/an/a 440n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM60929
PNG
(4(R)-4-cyclopentyl-6-(3,5-dimethylisoxazol-4-yl)-3...)
Show SMILES C[C@H]1N(C2CCCC2)c2cc(ccc2NC1=O)-c1c(C)noc1C
Show InChI InChI=1S/C19H23N3O2/c1-11-18(13(3)24-21-11)14-8-9-16-17(10-14)22(12(2)19(23)20-16)15-6-4-5-7-15/h8-10,12,15H,4-7H2,1-3H3,(H,20,23)/t12-/m1/s1
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n/an/a 370n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193888
PNG
((R)-6-(3,5-dimethylisoxazol-4-yl)-4-(4-methoxybenz...)
Show SMILES COc1ccc(CN2[C@H](C)C(=O)N(C)c3ccc(cc23)-c2c(C)noc2C)cc1
Show InChI InChI=1S/C23H25N3O3/c1-14-22(16(3)29-24-14)18-8-11-20-21(12-18)26(15(2)23(27)25(20)4)13-17-6-9-19(28-5)10-7-17/h6-12,15H,13H2,1-5H3/t15-/m1/s1
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n/an/a 220n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193889
PNG
(8(R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-(hyd...)
Show SMILES Cc1noc(C)c1-c1ccc2NC(=O)C(CO)N(Cc3ccccc3)c2c1
Show InChI InChI=1S/C21H21N3O3/c1-13-20(14(2)27-23-13)16-8-9-17-18(10-16)24(19(12-25)21(26)22-17)11-15-6-4-3-5-7-15/h3-10,19,25H,11-12H2,1-2H3,(H,22,26)
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n/an/a 650n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193890
PNG
((R)-4-benzyl-6-(3,5-dimethylisoxazol-4-yl)-3-ethyl...)
Show SMILES CC[C@H]1N(Cc2ccccc2)c2cc(ccc2NC1=O)-c1c(C)noc1C
Show InChI InChI=1S/C22H23N3O2/c1-4-19-22(26)23-18-11-10-17(21-14(2)24-27-15(21)3)12-20(18)25(19)13-16-8-6-5-7-9-16/h5-12,19H,4,13H2,1-3H3,(H,23,26)/t19-/m1/s1
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n/an/a 73n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193891
PNG
((R)-3,4-dibenzyl-6-(3,5-dimethylisoxazol-4-yl)-3,4...)
Show SMILES Cc1noc(C)c1-c1ccc2NC(=O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)c2c1
Show InChI InChI=1S/C27H25N3O2/c1-18-26(19(2)32-29-18)22-13-14-23-24(16-22)30(17-21-11-7-4-8-12-21)25(27(31)28-23)15-20-9-5-3-6-10-20/h3-14,16,25H,15,17H2,1-2H3,(H,28,31)/t25-/m1/s1
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n/an/a 151n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM193892
PNG
(4-(4-Chlorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-3...)
Show SMILES Cc1noc(C)c1-c1ccc2NC(=O)CN(Cc3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C20H18ClN3O2/c1-12-20(13(2)26-23-12)15-5-8-17-18(9-15)24(11-19(25)22-17)10-14-3-6-16(21)7-4-14/h3-9H,10-11H2,1-2H3,(H,22,25)
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n/an/a 500n/an/an/an/an/a25



China Pharmaceutical University



Assay Description
11 compounds were evaluated against BRD4-BD1 in vitro with compound 28a as the reference compound. BRD4 (44-168 aa) was bought from Active Motif. Aft...


Bioorg Chem 68: 236-44 (2016)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2VM4B24
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US93...)
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-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/an/a 0.0340n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/an/a 0.0100n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/an/a 0.0140n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
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n/an/an/a 0.0290n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



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Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
PDB

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PC sid
UniChem
Article
PubMed
n/an/an/a 0.0230n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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=1S/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-/m0/s1
PDB

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PC sid
UniChem
Article
PubMed
n/an/an/a 0.0260n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(Homo sapiens (Human))
BDBM205438
PNG
(6S+IBET-PEG2 (19))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C50H52ClN11O7S/c1-27-31(5)70-49-44(27)46(33-11-13-34(51)14-12-33)56-39(48-58-57-32(6)62(48)49)24-42(63)53-16-18-67-20-21-68-19-17-54-43(64)26-60-40-25-55-38-22-36(45-28(2)59-69-30(45)4)41(66-7)23-35(38)47(40)61(50(60)65)29(3)37-10-8-9-15-52-37/h8-15,22-23,25,29,39H,16-21,24,26H2,1-7H3,(H,53,63)(H,54,64)/t29-,39+/m1/s1
PDB

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PC sid
UniChem
Article
PubMed
n/an/an/a 0.0620n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4) (aa 44-168)


(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
PDB

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US Patent
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)


BindingDB Entry DOI: 10.7270/Q21G0K4K
More data for this
Ligand-Target Pair
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