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Compile Data Set for Download or QSAR

Found 9699 hits of ic50 data for polymerid = 6885   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM223491
PNG
(US10407441, Compound JQ6 | US10925881, Name (S)-JQ...)
Show SMILES Cc1nnc2[C@H](CC(=O)N\N=C\c3ncc[nH]3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:18|
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n/an/a 0.240n/an/an/an/a7.425



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
BRD4(2): Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents wer...

US Patent US9320741 (2016)


BindingDB Entry DOI: 10.7270/Q2KP811P
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604593
PNG
(CHEMBL5171062)
Show SMILES CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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n/an/a 0.330n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604616
PNG
(CHEMBL5206375)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604589
PNG
(CHEMBL5171510)
Show SMILES Cc1cc(cc(C)c1OCCO)-c1cc2c(o1)c(cn(C)c2=O)-c1cc(NS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
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n/an/a 0.390n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
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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MCE
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


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

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))		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/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1 by BROMOscan assay

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))		BDBM50605409
PNG
(CHEMBL5209870)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCOc2ccccc2C(N)=O)c(C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00135
BindingDB Entry DOI: 10.7270/Q2X06C52
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM445527
PNG
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)
Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)|
Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
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TBA

Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM502377
PNG
(N-[4-(7- methoxy-1- methyl- [1,2,4]tri- azolo[4,3-...)
Show SMILES COc1ccc2c(c1)nc(NCCCCNC(=O)C(C)C)c1nnc(C)n21
Show InChI InChI=1S/C19H26N6O2/c1-12(2)19(26)21-10-6-5-9-20-17-18-24-23-13(3)25(18)16-8-7-14(27-4)11-15(16)22-17/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,20,22)(H,21,26)
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US Patent
n/an/a 0.400n/an/an/an/an/an/a



Dong Wha Pharm. Co., Ltd.; Korea Research Institute of Chemical Technology

US Patent


Assay Description
The following experiment was performed to evaluate the ability of [1,2,4]triazolo[4,3-a]quinoxaline derivative of the present invention to inhibit th...

US Patent US11028090 (2021)


BindingDB Entry DOI: 10.7270/Q22J6G0T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604610
PNG
(CHEMBL5171031)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1ccc(CCCO)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM223492
PNG
(US10407441, Compound JQ8 | US10925881, Name (S)-JQ...)
Show SMILES Cc1nnc2[C@H](CC(=O)NCCc3cnc[nH]3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:18|
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n/an/a 0.427n/an/an/an/a7.425



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
BRD4(2): Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents wer...

US Patent US9320741 (2016)


BindingDB Entry DOI: 10.7270/Q2KP811P
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604602
PNG
(CHEMBL5176955)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604601
PNG
(CHEMBL5177436)
Show SMILES Cc1cc(cc(C)c1OCCO)-c1cc2c(o1)c(cn(C)c2=O)-c1cc(ccc1Oc1ccc(F)cc1F)C(C)(C)O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604627
PNG
(CHEMBL5192071)
Show SMILES Cc1cc(F)cc(C)c1Oc1ccc(cc1-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CCOCC1)C(C)(C)O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604602
PNG
(CHEMBL5176955)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604611
PNG
(CHEMBL5175082)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(CCCO)c(C)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM448084
PNG
(US10689395, Compound k | US11267820, Compound k)
Show SMILES CCNC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(cc1)C#N |c:7|
Show InChI InChI=1S/C25H24N4O2S/c1-5-27-21(30)11-20-18-10-22(31)29(4)13-19(18)25-23(14(2)15(3)32-25)24(28-20)17-8-6-16(12-26)7-9-17/h6-10,13,20H,5,11H2,1-4H3,(H,27,30)/t20-/m1/s1
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n/an/a<0.5n/an/an/an/an/an/a


TBA

Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20V8H1X
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM448084
PNG
(US10689395, Compound k | US11267820, Compound k)
Show SMILES CCNC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(cc1)C#N |c:7|
Show InChI InChI=1S/C25H24N4O2S/c1-5-27-21(30)11-20-18-10-22(31)29(4)13-19(18)25-23(14(2)15(3)32-25)24(28-20)17-8-6-16(12-26)7-9-17/h6-10,13,20H,5,11H2,1-4H3,(H,27,30)/t20-/m1/s1
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n/an/a<0.5n/an/an/an/an/an/a



JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...

US Patent US10689395 (2020)


BindingDB Entry DOI: 10.7270/Q21J9DTK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50260101
PNG
(CHEMBL4068487 | US10689390, Compound 38 | US113193...)
Show SMILES CCNC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7|
Show InChI InChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
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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 BRD4 bromodomain 1 (unknown origin) using biotinylated substrate after 1 hr by AlphaLisa assay

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))		BDBM50604614
PNG
(CHEMBL5172345)
Show SMILES CCc1ncc([nH]1)-c1cc2c(o1)c(cn(C)c2=O)-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50260101
PNG
(CHEMBL4068487 | US10689390, Compound 38 | US113193...)
Show SMILES CCNC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7|
Show InChI InChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
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n/an/a<0.5n/an/an/an/an/an/a



JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...

US Patent US10689390 (2020)


BindingDB Entry DOI: 10.7270/Q25B05JV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50579853
PNG
(CHEMBL5075294)
Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](CCC)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.18,(54.77,-34.94,;56.32,-34.94,;57.07,-36.27,;55.78,-36.06,;57.04,-33.58,;58.57,-33.38,;58.84,-31.86,;57.49,-31.13,;57.28,-29.61,;56.38,-32.2,;54.86,-31.93,;53.87,-33.1,;52.35,-32.82,;51.14,-33.77,;51.2,-35.31,;49.89,-36.12,;48.54,-35.4,;47.23,-36.21,;52.55,-36.03,;53.85,-35.22,;55.21,-35.93,;55.27,-37.48,;53.96,-38.3,;52.6,-37.57,;51.29,-38.38,;49.87,-32.9,;48.39,-33.26,;47.33,-32.16,;47.76,-30.69,;49.25,-30.33,;50.3,-31.44,;51.84,-31.37,;52.83,-30.2,;54.34,-30.47,;55.33,-29.29,;45.84,-32.53,;45.41,-34.01,;44.34,-32.93,;44.77,-31.42,)|
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TBA

Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604612
PNG
(CHEMBL5209398)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cnc[nH]1
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n/an/a 0.510n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604623
PNG
(CHEMBL5205742)
Show SMILES Cc1cc(F)cc(C)c1Oc1ccc(cc1-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CCC1)C(C)(C)O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604596
PNG
(CHEMBL5202705)
Show SMILES CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604613
PNG
(CHEMBL5171591)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cnc(C)[nH]1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604615
PNG
(CHEMBL5199360)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C(C)C
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604593
PNG
(CHEMBL5171062)
Show SMILES CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604609
PNG
(CHEMBL5184079)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1ccc(OCCO)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604588
PNG
(CHEMBL5200542)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604594
PNG
(CHEMBL5191078)
Show SMILES CC(C)S(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM223493
PNG
(US10407441, Compound JQ13 | US10925881, Name (S)-J...)
Show SMILES CN1CCN(CCNC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)CC1 |r,c:12|
Show InChI InChI=1S/C26H32ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)29-21(25-31-30-18(3)34(25)26)15-22(35)28-9-10-33-13-11-32(4)12-14-33/h5-8,21H,9-15H2,1-4H3,(H,28,35)/t21-/m0/s1
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US Patent
n/an/a 0.584n/an/an/an/a7.425



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
BRD4(2): Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents wer...

US Patent US9320741 (2016)


BindingDB Entry DOI: 10.7270/Q2KP811P
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604622
PNG
(CHEMBL5178480)
Show SMILES Cc1cc(F)cc(C)c1Oc1ccc(cc1-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CC1)C(C)(C)O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50579852
PNG
(CHEMBL5090513)
Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3cc(C)on3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(33.12,-33.94,;34.66,-33.94,;35.42,-35.27,;34.12,-35.06,;35.39,-32.58,;36.91,-32.38,;37.19,-30.86,;35.83,-30.13,;35.62,-28.61,;34.72,-31.2,;33.21,-30.93,;32.21,-32.1,;30.7,-31.82,;29.49,-32.77,;29.54,-34.31,;28.23,-35.12,;26.88,-34.39,;25.58,-35.2,;25.62,-36.74,;26.98,-37.47,;28.29,-36.66,;30.9,-35.03,;31.11,-36.55,;32.63,-36.82,;33.3,-38.2,;33.35,-35.46,;32.29,-34.35,;28.21,-31.9,;26.73,-32.26,;25.68,-31.16,;26.11,-29.69,;27.6,-29.33,;28.65,-30.44,;30.18,-30.37,;31.17,-29.2,;32.68,-29.47,;33.67,-28.29,;24.18,-31.53,;23.75,-33.01,;22.68,-31.92,;23.12,-30.42,)|
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TBA

Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM445524
PNG
(2-{7-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-10-11-24-25(16-22)35(26-17-23(30(2,3)36)18-31-27(24)26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50566615
PNG
(CHEMBL4846895)
Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ncccc1F)c1c(F)c(ccc21)C(C)(C)O |r|
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Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128108
BindingDB Entry DOI: 10.7270/Q26977BM
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM502344
PNG
(2-methoxy-N- {4-[1-methyl- 7-(1-methyl- 1H-benzo- ...)
Show SMILES COc1ccccc1C(=O)NCCCCNc1nc2cc(ccc2n2c(C)nnc12)-c1nc2ccccc2n1C
Show InChI InChI=1S/C30H30N8O2/c1-19-35-36-29-27(31-16-8-9-17-32-30(39)21-10-4-7-13-26(21)40-3)33-23-18-20(14-15-25(23)38(19)29)28-34-22-11-5-6-12-24(22)37(28)2/h4-7,10-15,18H,8-9,16-17H2,1-3H3,(H,31,33)(H,32,39)
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US Patent
n/an/a 0.600n/an/an/an/an/an/a



Dong Wha Pharm. Co., Ltd.; Korea Research Institute of Chemical Technology

US Patent


Assay Description
The following experiment was performed to evaluate the ability of [1,2,4]triazolo[4,3-a]quinoxaline derivative of the present invention to inhibit th...

US Patent US11028090 (2021)


BindingDB Entry DOI: 10.7270/Q22J6G0T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604588
PNG
(CHEMBL5200542)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604620
PNG
(CHEMBL5180474)
Show SMILES CCc1ncc([nH]1)-c1cc2c(o1)c(cn(C)c2=O)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604626
PNG
(CHEMBL5186717)
Show SMILES Cc1cc(F)cc(C)c1Oc1ccc(cc1-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CCOC1)C(C)(C)O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50579851
PNG
(CHEMBL5084198)
Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(13.75,-33.71,;15.3,-33.71,;16.06,-35.04,;14.76,-34.83,;16.03,-32.35,;17.55,-32.15,;17.83,-30.63,;16.47,-29.9,;16.26,-28.37,;15.36,-30.97,;13.85,-30.69,;12.85,-31.87,;11.34,-31.59,;10.13,-32.54,;10.18,-34.08,;8.87,-34.89,;7.52,-34.16,;6.22,-34.97,;6.26,-36.51,;7.62,-37.24,;8.93,-36.43,;11.54,-34.8,;12.84,-33.99,;14.19,-34.7,;14.25,-36.25,;12.94,-37.06,;11.58,-36.34,;10.27,-37.15,;8.85,-31.67,;7.37,-32.03,;6.32,-30.93,;6.75,-29.46,;8.23,-29.1,;9.29,-30.2,;10.82,-30.14,;11.81,-28.97,;13.32,-29.24,;14.31,-28.06,;4.82,-31.3,;4.39,-32.78,;3.32,-31.69,;3.75,-30.19,)|
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Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604594
PNG
(CHEMBL5191078)
Show SMILES CC(C)S(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604609
PNG
(CHEMBL5184079)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1ccc(OCCO)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
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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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604591
PNG
(CHEMBL5206261)
Show SMILES CCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604621
PNG
(CHEMBL5173426)
Show SMILES CC(C)c1ncc([nH]1)-c1cc2c(o1)c(cn(C)c2=O)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604616
PNG
(CHEMBL5206375)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cnc([nH]1)C1CC1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM445515
PNG
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[...)
Show SMILES Cc1nnn(C)c1-c1cc(F)c2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
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PubMed
n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50158623
PNG
(CHEMBL3785440)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ncc(F)cc1F
Show InChI InChI=1S/C22H18F2N4O3S/c1-27-10-16-15-5-12(11-32(2,30)31)3-4-18(15)28(21-17(24)6-14(23)8-26-21)9-13-7-25-20(19(13)16)22(27)29/h3-8,10,25H,9,11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr in presence of Europium Cryptate-labeled streptavidin by TR-FRET...

J Med Chem 59: 1271-98 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50604597
PNG
(CHEMBL5190094)
Show SMILES CCC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2cc(oc12)-c1cc(C)c(OCCO)c(C)c1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.720n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00100
BindingDB Entry DOI: 10.7270/Q2QJ7NBN
More data for this
Ligand-Target Pair
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