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Compile Data Set for Download or QSAR

Found 1183 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' AND taxid = 9606   
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


(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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6n/an/an/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


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US9320741, (S...)
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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7.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50112339
PNG
(CHEMBL3609308)
Show SMILES CC[C@H]1N(Cc2cccc(Br)c2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C30H36BrN7O3/c1-5-24-29(40)37(3)25-17-32-30(35-27(25)38(24)18-19-7-6-8-21(31)15-19)34-23-10-9-20(16-26(23)41-4)28(39)33-22-11-13-36(2)14-12-22/h6-10,15-17,22,24H,5,11-14,18H2,1-4H3,(H,33,39)(H,32,34,35)/t24-/s2
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8.70n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(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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9n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


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



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US9320741, (S...)
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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11n/an/an/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


(Homo sapiens (Human))
BDBM50092310
PNG
(CHEMBL3581661)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21
Show InChI InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
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12n/an/an/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
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092341
PNG
(CHEMBL3581660)
Show SMILES CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
Show InChI InChI=1S/C24H25N5O2/c1-6-16-23(17(7-2)28-27-16)24-22-14-11-20(30-5)15(21-12(3)29-31-13(21)4)10-19(14)26-18(22)8-9-25-24/h8-11,26H,6-7H2,1-5H3,(H,27,28)
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16n/an/an/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


(Homo sapiens (Human))
BDBM50092310
PNG
(CHEMBL3581661)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21
Show InChI InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
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25n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50092311
PNG
(CHEMBL3581662)
Show SMILES CCc1[nH]nc(c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)-c1ccccc1
Show InChI InChI=1S/C28H25N5O2/c1-5-20-26(27(32-31-20)17-9-7-6-8-10-17)28-25-18-14-23(34-4)19(24-15(2)33-35-16(24)3)13-22(18)30-21(25)11-12-29-28/h6-14,30H,5H2,1-4H3,(H,31,32)
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27n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50112344
PNG
(CHEMBL3609314)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC3CCCC3)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C32H45N7O3/c1-4-26-31(41)38(3)27-20-33-32(36-29(27)39(26)23-9-5-6-10-23)35-25-14-13-21(19-28(25)42-24-11-7-8-12-24)30(40)34-22-15-17-37(2)18-16-22/h13-14,19-20,22-24,26H,4-12,15-18H2,1-3H3,(H,34,40)(H,33,35,36)/t26-/s2
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27n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50112342
PNG
(CHEMBL3609312)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OCC(C)C)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C31H45N7O3/c1-6-25-30(40)37(5)26-18-32-31(35-28(26)38(25)23-9-7-8-10-23)34-24-12-11-21(17-27(24)41-19-20(2)3)29(39)33-22-13-15-36(4)16-14-22/h11-12,17-18,20,22-23,25H,6-10,13-16,19H2,1-5H3,(H,33,39)(H,32,34,35)/t25-/s2
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29n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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32n/an/an/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
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50112340
PNG
(CHEMBL3609310)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(OC)c3)ncc2N(C)C1=O
Show InChI InChI=1/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-19-10-11-21(24(16-19)38-4)26(36)30-18-12-14-33(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/s2
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37n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50092311
PNG
(CHEMBL3581662)
Show SMILES CCc1[nH]nc(c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)-c1ccccc1
Show InChI InChI=1S/C28H25N5O2/c1-5-20-26(27(32-31-20)17-9-7-6-8-10-17)28-25-18-14-23(34-4)19(24-15(2)33-35-16(24)3)13-22(18)30-21(25)11-12-29-28/h6-14,30H,5H2,1-4H3,(H,31,32)
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38n/an/an/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


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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39n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50092341
PNG
(CHEMBL3581660)
Show SMILES CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
Show InChI InChI=1S/C24H25N5O2/c1-6-16-23(17(7-2)28-27-16)24-22-14-11-20(30-5)15(21-12(3)29-31-13(21)4)10-19(14)26-18(22)8-9-25-24/h8-11,26H,6-7H2,1-5H3,(H,27,28)
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44n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50112341
PNG
(CHEMBL3609311)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3F)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C27H36FN7O2/c1-4-22-26(37)34(3)23-16-29-27(32-24(23)35(22)19-7-5-6-8-19)31-21-10-9-17(15-20(21)28)25(36)30-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,30,36)(H,29,31,32)/t22-/s2
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46n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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48n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50112336
PNG
(CHEMBL3609305)
Show SMILES CC[C@@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/s2
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54n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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56n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM26514
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1S/C27H37N7O2/c1-4-22-26(36)33(3)23-17-28-27(31-24(23)34(22)21-7-5-6-8-21)30-19-11-9-18(10-12-19)25(35)29-20-13-15-32(2)16-14-20/h9-12,17,20-22H,4-8,13-16H2,1-3H3,(H,29,35)(H,28,30,31)/t22-/m1/s1
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60n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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70n/an/an/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


(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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75n/an/an/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
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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85n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50092340
PNG
(CHEMBL3581659)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(c3C)-c3ccccc3)c21
Show InChI InChI=1S/C28H25N5O2/c1-15-25(17(3)33(31-15)19-9-7-6-8-10-19)28-27-20-14-24(34-5)21(26-16(2)32-35-18(26)4)13-23(20)30-22(27)11-12-29-28/h6-14,30H,1-5H3
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98n/an/an/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


(Homo sapiens (Human))
BDBM50092323
PNG
(CHEMBL3581656)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c21
Show InChI InChI=1S/C22H21N5O2/c1-10-19(11(2)26-25-10)22-21-14-9-18(28-5)15(20-12(3)27-29-13(20)4)8-17(14)24-16(21)6-7-23-22/h6-9,24H,1-5H3,(H,25,26)
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99n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50112345
PNG
(CHEMBL3609315)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Oc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/s2
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99n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50112343
PNG
(CHEMBL3609313)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OCc3ccccc3)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1/C34H43N7O3/c1-4-28-33(43)40(3)29-21-35-34(38-31(29)41(28)26-12-8-9-13-26)37-27-15-14-24(32(42)36-25-16-18-39(2)19-17-25)20-30(27)44-22-23-10-6-5-7-11-23/h5-7,10-11,14-15,20-21,25-26,28H,4,8-9,12-13,16-19,22H2,1-3H3,(H,36,42)(H,35,37,38)/t28-/s2
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100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50092323
PNG
(CHEMBL3581656)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c21
Show InChI InChI=1S/C22H21N5O2/c1-10-19(11(2)26-25-10)22-21-14-9-18(28-5)15(20-12(3)27-29-13(20)4)8-17(14)24-16(21)6-7-23-22/h6-9,24H,1-5H3,(H,25,26)
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100n/an/an/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


(Homo sapiens (Human))
BDBM50092340
PNG
(CHEMBL3581659)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(c3C)-c3ccccc3)c21
Show InChI InChI=1S/C28H25N5O2/c1-15-25(17(3)33(31-15)19-9-7-6-8-10-19)28-27-20-14-24(34-5)21(26-16(2)32-35-18(26)4)13-23(20)30-22(27)11-12-29-28/h6-14,30H,1-5H3
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103n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50092316
PNG
(CHEMBL3581658)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(C)c3C)c21
Show InChI InChI=1S/C23H23N5O2/c1-11-20(13(3)28(5)26-11)23-22-15-10-19(29-6)16(21-12(2)27-30-14(21)4)9-18(15)25-17(22)7-8-24-23/h7-10,25H,1-6H3
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116n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50092316
PNG
(CHEMBL3581658)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(C)c3C)c21
Show InChI InChI=1S/C23H23N5O2/c1-11-20(13(3)28(5)26-11)23-22-15-10-19(29-6)16(21-12(2)27-30-14(21)4)9-18(15)25-17(22)7-8-24-23/h7-10,25H,1-6H3
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134n/an/an/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


(Homo sapiens (Human))
BDBM50443231
PNG
(CHEMBL3086884)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O
Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)
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150n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443231
PNG
(CHEMBL3086884)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O
Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)
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151n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443230
PNG
(CHEMBL3086885)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O
Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24)
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170n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443230
PNG
(CHEMBL3086885)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O
Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24)
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170n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50092330
PNG
(CHEMBL3581649)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C17H14ClN3O2/c1-8-15(9(2)23-21-8)11-6-13-10(7-14(11)22-3)16-12(20-13)4-5-19-17(16)18/h4-7,20H,1-3H3
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194n/an/an/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


(Homo sapiens (Human))
BDBM50092318
PNG
(CHEMBL3581657)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c21
Show InChI InChI=1S/C20H17N5O2/c1-10-18(11(2)27-25-10)14-6-16-13(7-17(14)26-3)19-15(24-16)4-5-21-20(19)12-8-22-23-9-12/h4-9,24H,1-3H3,(H,22,23)
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201n/an/an/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


(Homo sapiens (Human))
BDBM50092318
PNG
(CHEMBL3581657)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c21
Show InChI InChI=1S/C20H17N5O2/c1-10-18(11(2)27-25-10)14-6-16-13(7-17(14)26-3)19-15(24-16)4-5-21-20(19)12-8-22-23-9-12/h4-9,24H,1-3H3,(H,22,23)
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247n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50092330
PNG
(CHEMBL3581649)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C17H14ClN3O2/c1-8-15(9(2)23-21-8)11-6-13-10(7-14(11)22-3)16-12(20-13)4-5-19-17(16)18/h4-7,20H,1-3H3
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305n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


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


(Homo sapiens (Human))
BDBM50443257
PNG
(CHEMBL3087057)
Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C20H18N4O5S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)30(28,29)24-18-8-3-14(11-21-18)20(26)27/h3-11,25H,1-2H3,(H,21,24)(H,26,27)
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320n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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340n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443231
PNG
(CHEMBL3086884)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O
Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)
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440n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50112331
PNG
(CHEMBL3609300)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(CC)C1=O
Show InChI InChI=1/C29H41N7O3/c1-5-23-28(38)35(6-2)24-18-30-29(33-26(24)36(23)21-9-7-8-10-21)32-22-12-11-19(17-25(22)39-4)27(37)31-20-13-15-34(3)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/s2
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470n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay


ACS Med Chem Lett 6: 764-9 (2015)

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


(Homo sapiens (Human))
BDBM50092329
PNG
(CHEMBL3581650)
Show SMILES CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
Show InChI InChI=1S/C18H16ClN3O2/c1-4-12-16(9(2)24-22-12)11-7-14-10(8-15(11)23-3)17-13(21-14)5-6-20-18(17)19/h5-8,21H,4H2,1-3H3
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478n/an/an/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


(Homo sapiens (Human))
BDBM50443254
PNG
(CHEMBL3086893)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(cc2)N=Nc2cc(C)c(O)c(C)c2)nc1
Show InChI InChI=1S/C20H20N4O4S/c1-13-10-16(11-14(2)20(13)25)23-22-15-4-7-18(8-5-15)29(26,27)24-19-9-6-17(28-3)12-21-19/h4-12,25H,1-3H3,(H,21,24)
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500n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443240
PNG
(CHEMBL3086881)
Show SMILES Oc1c(Br)cc(cc1Br)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C17H12Br2N4O3S/c18-14-9-12(10-15(19)17(14)24)22-21-11-4-6-13(7-5-11)27(25,26)23-16-3-1-2-8-20-16/h1-10,24H,(H,20,23)
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520n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443230
PNG
(CHEMBL3086885)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O
Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24)
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640n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay


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


(Homo sapiens (Human))
BDBM50443256
PNG
(CHEMBL3086891)
Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C19H17ClN4O3S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)28(26,27)24-18-8-3-14(20)11-21-18/h3-11,25H,1-2H3,(H,21,24)
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730n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay


Citation and Details
More data for this
Ligand-Target Pair
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