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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'BET bromodomain 4 (BRD4)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BET bromodomain 4 (BRD4)


(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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0.00780n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



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
BET bromodomain 4 (BRD4)


(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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0.0620n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



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
BET bromodomain 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 29.4n/an/an/an/a7.525



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BET bromodomain 4 (BRD4)


(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=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 7.76E+3n/an/an/an/a7.525



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)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298347
PNG
(US10124009, Compound 2)
Show SMILES CC(O)COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN4O3S/c1-11(28)10-30-18(29)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)31-22)20(24-17)15-5-7-16(23)8-6-15/h5-8,11,17,28H,9-10H2,1-4H3/t11?,17-/m0/s1
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n/an/an/a 1.90E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298348
PNG
(US10124009, Compound 3)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4O3S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)23-16(10-17(28)29-9-8-27)20-25-24-13(3)26(20)21/h4-7,16,27H,8-10H2,1-3H3/t16-/m0/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298349
PNG
(US10124009, Compound 4)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN4O3S/c1-12-13(2)31-22-19(12)20(15-5-7-16(23)8-6-15)24-17(11-18(29)30-10-4-9-28)21-26-25-14(3)27(21)22/h5-8,17,28H,4,9-11H2,1-3H3/t17-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298350
PNG
(US10124009, Compound 5)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H29ClN4O3S/c1-15-16(2)34-25-22(15)23(18-8-10-19(26)11-9-18)27-20(24-29-28-17(3)30(24)25)14-21(32)33-13-7-5-4-6-12-31/h8-11,20,31H,4-7,12-14H2,1-3H3/t20-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298346
PNG
(US10124009, Compound 1)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H27ClN4O3S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)27-20(24-29-28-15(3)30(24)25)12-21(32)33-19-10-8-18(31)9-11-19/h4-7,18-20,31H,8-12H2,1-3H3/t18?,19?,20-/m0/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298351
PNG
(US10124009, Compound 7)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC\C(Br)=C(/Br)CO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21Br2ClN4O3S/c1-11-12(2)34-23-20(11)21(14-4-6-15(26)7-5-14)27-18(22-29-28-13(3)30(22)23)8-19(32)33-10-17(25)16(24)9-31/h4-7,18,31H,8-10H2,1-3H3/b17-16+/t18-/m0/s1
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n/an/an/a 2.10E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(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 0.0130n/an/an/an/an/a



Dana-Farber Cancer Institute



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
BET bromodomain 4 (BRD4)


(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=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 11n/an/an/an/an/a



Dana-Farber Cancer Institute



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 Isoform C


(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 3.80E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)

More data for this
Ligand-Target Pair