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Compile Data Set for Download or QSAR

Found 561 hits of kd data for polymerid = 10390,6885,8167,9262,9263   
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
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594436
PNG
(CHEMBL5170488)
Show SMILES CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(c1)-c1cn(C)c(=O)c2ccccc12
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n/an/an/a 0.0950n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594436
PNG
(CHEMBL5170488)
Show SMILES CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(c1)-c1cn(C)c(=O)c2ccccc12
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n/an/an/a 0.290n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50148603
PNG
(CHEMBL3770724)
Show SMILES CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12
Show InChI InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
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n/an/an/a 0.300n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594436
PNG
(CHEMBL5170488)
Show SMILES CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(c1)-c1cn(C)c(=O)c2ccccc12
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n/an/an/a 0.320n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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 |r,c:8|
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 0.430n/an/an/an/an/a



Chemical Biology Program, Department of Pharmacology and Toxicology,?Department of Internal Medicine,§Sealy Center for Molecular Medicine,?Institute for Translational Sciences, University of Texas Me

Curated by ChEMBL


Assay Description
Inhibition of biotin-labeled acetylated peptide binding to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by BROMO...

J Med Chem 60: 4533-4558 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01761
BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50544597
PNG
(GSK778)
Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)|
Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
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n/an/an/a 0.630n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50366670
PNG
(CHEMBL4173488)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)|
Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
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n/an/an/a 0.800n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 2 (K333 to E460 residues) expressed in bacterial expression system by BROMOscan assay

J Med Chem 61: 6110-6120 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50539801
PNG
(CHEMBL4648912 | US11840533, Compound 70)
Show SMILES CCS(=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c1ccccn1)c1ccccn1)-c1cn(C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
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n/an/an/a<1n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 long isoform bromodomain 1 and 2 (N44 to E460 residues) expressed in bacterial expression system by BRO...

J Med Chem 63: 7186-7210 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00456
BindingDB Entry DOI: 10.7270/Q2PK0KPP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50539801
PNG
(CHEMBL4648912 | US11840533, Compound 70)
Show SMILES CCS(=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c1ccccn1)c1ccccn1)-c1cn(C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
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n/an/an/a<1n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOsca...

J Med Chem 63: 7186-7210 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00456
BindingDB Entry DOI: 10.7270/Q2PK0KPP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50539801
PNG
(CHEMBL4648912 | US11840533, Compound 70)
Show SMILES CCS(=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c1ccccn1)c1ccccn1)-c1cn(C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
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n/an/an/a<1n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human full-length BRD4 short isoform (M1 to A722 residues) expressed in bacterial expression system by BROMOscan assay

J Med Chem 63: 7186-7210 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00456
BindingDB Entry DOI: 10.7270/Q2PK0KPP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50539801
PNG
(CHEMBL4648912 | US11840533, Compound 70)
Show SMILES CCS(=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c1ccccn1)c1ccccn1)-c1cn(C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
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n/an/an/a<1n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan...

J Med Chem 63: 7186-7210 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00456
BindingDB Entry DOI: 10.7270/Q2PK0KPP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50260087
PNG
(CHEMBL4098784)
Show SMILES Cc1sc-2c(c1C)C(=N[C@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,wU:9.10,c:8,(16.13,-7.65,;17.67,-7.74,;18.62,-6.56,;20.03,-7.1,;19.95,-8.61,;18.49,-9.01,;17.94,-10.44,;21.04,-9.66,;22.5,-9.48,;23.34,-8.12,;24.88,-8.13,;25.64,-9.48,;24.85,-10.8,;27.18,-9.49,;27.95,-8.16,;29.49,-8.18,;30.27,-6.85,;29.51,-5.51,;30.3,-4.18,;27.97,-5.5,;27.19,-6.83,;22.81,-6.67,;23.71,-5.4,;22.78,-4.15,;21.31,-4.66,;20.05,-3.76,;21.33,-6.21,;20.55,-11.12,;19.03,-11.42,;18.55,-12.89,;19.57,-14.04,;19.08,-15.51,;21.09,-13.73,;21.57,-12.27,)|
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-/m1/s1
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Chemical Biology Program, Department of Pharmacology and Toxicology,?Department of Internal Medicine,§Sealy Center for Molecular Medicine,?Institute for Translational Sciences, University of Texas Me

Curated by ChEMBL


Assay Description
Inhibition of biotin-labeled acetylated peptide binding to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by BROMO...

J Med Chem 60: 4533-4558 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01761
BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50566697
PNG
(CHEMBL4862372)
Show SMILES CNC(=O)c1cc(cc(n1)C(O)c1ccccc1)C(=O)N[C@H]1C[C@@H]1C |r|
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TBA

Assay Description
Binding affinity to human partial length BRD4 BD 2 (K333 to E460 residues) expressed in bacterial expression system by BROMOscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02155
BindingDB Entry DOI: 10.7270/Q2JH3QXP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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n/an/an/a 1.30n/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 1/2 (unknown origin) after 1 hr by bromoscan assay

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594440
PNG
(CHEMBL5206426)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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n/an/an/a 1.5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM439497
PNG
(US10633379, Example 35 | US10633379, Example 82)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O
Show InChI InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
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n/an/an/a 1.60n/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4-BD2 (unknown origin) assessed as dissociation constant by TR-FRET method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594440
PNG
(CHEMBL5206426)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50527569
PNG
(CHEMBL4440098 | US11427593, Compound ZB-BD-216)
Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOsca...

J Med Chem 63: 3956-3975 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01784
BindingDB Entry DOI: 10.7270/Q2V98CHS
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594441
PNG
(CHEMBL5188470)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c3cc(Nc4nc(Nc5ccc(C(=O)NC6CCNCC6)c(F)c5)ncc4C)cc(NS(=O)(=O)C(C)(C)C)c3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM179481
PNG
(US9675697, Cpd. No. 73)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;1.84,1.69,;1.52,3.2,;2.66,4.23,;4.13,3.75,;5.27,4.79,;6.74,4.31,;7.06,2.8,;5.91,1.77,;4.45,2.25,;2.46,-1.17,)|
Show InChI InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
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n/an/an/a 1.80n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 1/2 long isoform (N44 to E460 residues) expressed in bacterial expression system by BROMOsc...

J Med Chem 60: 3887-3901 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50593635
PNG
(CHEMBL5205867)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c2cc(ccc2N1C(C)=O)-c1cc[nH]n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01835
BindingDB Entry DOI: 10.7270/Q2V98D2C
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM179481
PNG
(US9675697, Cpd. No. 73)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;1.84,1.69,;1.52,3.2,;2.66,4.23,;4.13,3.75,;5.27,4.79,;6.74,4.31,;7.06,2.8,;5.91,1.77,;4.45,2.25,;2.46,-1.17,)|
Show InChI InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
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n/an/an/a 2n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOsca...

J Med Chem 60: 3887-3901 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50593635
PNG
(CHEMBL5205867)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c2cc(ccc2N1C(C)=O)-c1cc[nH]n1 |r|
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TBA

Assay Description
pA2 for NK2 receptor of rabbit pulmonary artery

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


(Homo sapiens (Human))		BDBM439497
PNG
(US10633379, Example 35 | US10633379, Example 82)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O
Show InChI InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
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TBA

Assay Description
Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50366670
PNG
(CHEMBL4173488)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)|
Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
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n/an/an/a 2.20n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay

J Med Chem 61: 6110-6120 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594435
PNG
(CHEMBL5184876)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)-c1cn(C)c(=O)c2ccccc12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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n/an/an/a 2.80n/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to full length BRD4 short isoform (unknown origin) after 1 hr by bromoscan assay

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594439
PNG
(CHEMBL5178175)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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n/an/an/a 2.90n/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system after 1 hr b...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50527569
PNG
(CHEMBL4440098 | US11427593, Compound ZB-BD-216)
Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan...

J Med Chem 63: 3956-3975 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01784
BindingDB Entry DOI: 10.7270/Q2V98CHS
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594439
PNG
(CHEMBL5178175)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50459878
PNG
(CHEMBL4227834)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C |r|
Show InChI InChI=1S/C53H62ClN7O8S/c1-32-25-44(58-41-18-16-40(54)17-19-41)43-26-39(15-20-45(43)61(32)34(3)62)36-11-13-38(14-12-36)50(65)55-21-22-68-23-24-69-30-47(64)59-49(53(4,5)6)52(67)60-29-42(63)27-46(60)51(66)56-28-35-7-9-37(10-8-35)48-33(2)57-31-70-48/h7-20,26,31-32,42,44,46,49,58,63H,21-25,27-30H2,1-6H3,(H,55,65)(H,56,66)(H,59,64)/t32-,42+,44+,46-,49+/m0/s1
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University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex fo...

J Med Chem 61: 504-513 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01912
BindingDB Entry DOI: 10.7270/Q2R49TC3
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594438
PNG
(CHEMBL5201173)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)COCCOCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594441
PNG
(CHEMBL5188470)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c3cc(Nc4nc(Nc5ccc(C(=O)NC6CCNCC6)c(F)c5)ncc4C)cc(NS(=O)(=O)C(C)(C)C)c3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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n/an/an/a 3.20n/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system after 1 hr ...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50148603
PNG
(CHEMBL3770724)
Show SMILES CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12
Show InChI InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
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n/an/an/a 3.40n/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by Discover X assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50092312
PNG
(Birabresib | MK-8628 | OTX-015)
Show SMILES [H][C@@]1(CC(=O)Nc2ccc(O)cc2)N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/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-/m0/s1
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50515771
PNG
(CHEMBL4528047)
Show SMILES Cc1nnc2CC[C@@H](Nc3ccc(Cl)cc3)c3cc(ccc3-n12)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
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n/an/an/a 3.5n/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRD4 BD2 isoform long (K333 to E460 residues) expressed in bacterial expression system by bromoscan assay

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111633
BindingDB Entry DOI: 10.7270/Q2MK6H84
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594438
PNG
(CHEMBL5201173)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)COCCOCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594435
PNG
(CHEMBL5184876)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)-c1cn(C)c(=O)c2ccccc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594435
PNG
(CHEMBL5184876)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)-c1cn(C)c(=O)c2ccccc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594438
PNG
(CHEMBL5201173)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)COCCOCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50459876
PNG
(CHEMBL4229193)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C |r|
Show InChI InChI=1S/C55H66ClN7O9S/c1-34-27-46(60-43-18-16-42(56)17-19-43)45-28-41(15-20-47(45)63(34)36(3)64)38-11-13-40(14-12-38)52(67)57-21-22-70-23-24-71-25-26-72-32-49(66)61-51(55(4,5)6)54(69)62-31-44(65)29-48(62)53(68)58-30-37-7-9-39(10-8-37)50-35(2)59-33-73-50/h7-20,28,33-34,44,46,48,51,60,65H,21-27,29-32H2,1-6H3,(H,57,67)(H,58,68)(H,61,66)/t34-,44+,46+,48-,51+/m0/s1
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n/an/an/a 4n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex fo...

J Med Chem 61: 504-513 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01912
BindingDB Entry DOI: 10.7270/Q2R49TC3
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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 |r|
Show InChI InChI=1S/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+/m0/s1
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n/an/an/a 4.40n/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (1 to 477 aa) (unknown origin) by ITC method

J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594440
PNG
(CHEMBL5206426)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594437
PNG
(CHEMBL5204093)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)COCCOCCOCC(=O)N3CCC(CC3)NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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n/an/an/a 4.80n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50526964
PNG
(CHEMBL4438171)
Show SMILES COCC(COC)n1c(nc2cc(ccc12)N1CCOCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3
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n/an/an/a 5n/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...

J Med Chem 63: 714-746 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01670
BindingDB Entry DOI: 10.7270/Q2TF01RT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50603097
PNG
(CHEMBL5195288)
Show SMILES C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c2cc(ccc2N1C(C)=O)C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01747
BindingDB Entry DOI: 10.7270/Q23B646M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50594441
PNG
(CHEMBL5188470)
Show SMILES Cc1cnc(Nc2ccc(C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c3cc(Nc4nc(Nc5ccc(C(=O)NC6CCNCC6)c(F)c5)ncc4C)cc(NS(=O)(=O)C(C)(C)C)c3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00453
BindingDB Entry DOI: 10.7270/Q2MG7THB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50560174
PNG
(GSK789)
Show SMILES CN1CC[C@@H](Nc2ncc(-c3ccco3)c3cc(C)c(=O)[nH]c23)[C@@H](C1)C(=O)NC1CCCCC1
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TBA

Assay Description
Binding affinity to full length BRD4 BD1 in human HuT78 cell lysates incubated for 45 mins by liquid chromatography-mass spectrometry based chemoprot...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00614
BindingDB Entry DOI: 10.7270/Q27D2ZVG
More data for this
Ligand-Target Pair
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