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Compile Data Set for Download or QSAR

Found 1034 hits with Last Name = 'atkinson' and Initial = 'sj'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50161327
PNG
(CHEMBL362651 | {(R)-3-[(Biphenyl-4-sulfonyl)-isopr...)
Show SMILES CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Università degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2 in MMPi assay

Bioorg Med Chem Lett 15: 2311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.002
BindingDB Entry DOI: 10.7270/Q26W99MN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of recombinant human BRD4 BD2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of recombinant human BRD3 BD2 (306 to 416 residues) expressed in bacterial expression system by bromoscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of recombinant human BRDT BD2 (250 to 382 residues) expressed in bacterial expression system by bromoscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of recombinant human BRD2 BD2 (348 to 455 residues) expressed in bacterial expression system by bromoscan assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572841
PNG
(CHEMBL4854203)
Show SMILES CCN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576449
PNG
(CHEMBL4853098)
Show SMILES CNC(=O)c1cc(cc2[C@@H](COc12)c1ccccc1)C(=O)Nc1cnn(C)c1 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay

J Med Chem 58: 6803-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00545
BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
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 6.30n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay

J Med Chem 61: 4317-4334 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01666
BindingDB Entry DOI: 10.7270/Q27H1N6W
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576462
PNG
(CHEMBL4874566)
Show SMILES [H][C@@]12COC[C@]1([H])[C@H]2NC(=O)c1cc2[C@@H](COc2c(c1)C(=O)NC)c1cccc2[nH]ccc12 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Chromatin remodeling regulator CECR2


(Homo sapiens (Human))		BDBM50514856
PNG
(CHEMBL4465880)
Show SMILES CN1CCc2c(C1)nnn2CC(=O)Nc1ccc(Br)c(c1)S(=O)(=O)N1CC[C@@H](C1)C1CC1 |r|
Show InChI InChI=1S/C21H27BrN6O3S/c1-26-8-7-19-18(12-26)24-25-28(19)13-21(29)23-16-4-5-17(22)20(10-16)32(30,31)27-9-6-15(11-27)14-2-3-14/h4-5,10,14-15H,2-3,6-9,11-13H2,1H3,(H,23,29)/t15-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-...

J Med Chem 63: 5212-5241 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00021
BindingDB Entry DOI: 10.7270/Q2RN3C7T
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))		BDBM50161327
PNG
(CHEMBL362651 | {(R)-3-[(Biphenyl-4-sulfonyl)-isopr...)
Show SMILES CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m1/s1
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Università degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-14 in MMPi assay

Bioorg Med Chem Lett 15: 2311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.002
BindingDB Entry DOI: 10.7270/Q26W99MN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572839
PNG
(CHEMBL4857388)
Show SMILES CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572840
PNG
(CHEMBL4863889)
Show SMILES Cc1cc(cn(C)c1=O)C(=O)N(CC(c1ccccc1)c1ccccc1)CC(N)=O
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572865
PNG
(CHEMBL4869314)
Show SMILES CNC(=O)[C@@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1 |r|
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576461
PNG
(CHEMBL4869239)
Show SMILES CNC(=O)c1cc(cc2[C@@H](COc12)c1cccc2[nH]ccc12)C(=O)NC1CC1 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572846
PNG
(CHEMBL4878095)
Show SMILES COCC(COC)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y66A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572865
PNG
(CHEMBL4869314)
Show SMILES CNC(=O)[C@@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1 |r|
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50165670
PNG
(CHEMBL262397 | N-(3-{(R)-3-[(Biphenyl-4-sulfonyl)-...)
Show SMILES CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Università degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-9 in MMPi assay

Bioorg Med Chem Lett 15: 2311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.002
BindingDB Entry DOI: 10.7270/Q26W99MN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50165670
PNG
(CHEMBL262397 | N-(3-{(R)-3-[(Biphenyl-4-sulfonyl)-...)
Show SMILES CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO)C(=O)NO)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1
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n/an/a 9.80n/an/an/an/an/an/a



Università degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2 in MMPi assay

Bioorg Med Chem Lett 15: 2311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.002
BindingDB Entry DOI: 10.7270/Q26W99MN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576472
PNG
(CHEMBL4851227)
Show SMILES [H][C@@]12C[C@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572843
PNG
(CHEMBL4852030)
Show SMILES CC(C1CCCO1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576443
PNG
(CHEMBL4863270)
Show SMILES CNC(=O)c1cc(cc2[C@@H]([C@@H](CF)Oc12)c1ccccc1)C(=O)N[C@@H]1C[C@H]1C |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(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
Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD3 BD2/BD1 Y73A mutant (1 to 435 residues) (unknown origin) measured after 30 ...

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))		BDBM50576447
PNG
(CHEMBL4865372)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2NC(=O)c1cc2[C@@H](COc2c(c1)C(=O)NC)c1ccccc1)C(=O)CC |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50543349
PNG
(CHEMBL4640769)
Show SMILES CNC(=O)c1cc(cc2[C@@H]([C@@H](CF)Oc12)c1ccccc1)C(=O)N[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C22H23FN2O3/c1-12-8-17(12)25-21(26)14-9-15-19(13-6-4-3-5-7-13)18(11-23)28-20(15)16(10-14)22(27)24-2/h3-7,9-10,12,17-19H,8,11H2,1-2H3,(H,24,27)(H,25,26)/t12-,17-,18+,19-/m0/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FR...

ACS Med Chem Lett 11: 1581-1587 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00247
BindingDB Entry DOI: 10.7270/Q279487V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50566679
PNG
(CHEMBL4846199)
Show SMILES [H][C@@]12COC[C@]1([H])[C@H]2NC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(c1)C(=O)NC |r|
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Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 m...

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))		BDBM50566686
PNG
(CHEMBL4873182)
Show SMILES [H][C@@]12COC[C@]1([H])[C@H]2NC(=O)c1cc(nc(c1)C(=O)NC)[C@@H](C)c1ccccc1 |r|
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Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 m...

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))		BDBM50576444
PNG
(CHEMBL4878167)
Show SMILES CNC(=O)c1cc(cc2[C@@H](COc12)c1ccccc1)C(=O)N[C@H]1C[C@@H]1C |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50113963
PNG
(CHEMBL3605502)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](O2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C23H22N4O2/c24-19-8-4-5-9-20(19)27-22(28)18-12-10-16(11-13-18)14-25-23-26-15-21(29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,26)(H,27,28)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay

J Med Chem 58: 6803-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00545
BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))		BDBM50437809
PNG
(CHEMBL2407717)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CN=C2N[C@H](CS2)c2ccccc2)cc1 |r,w:15.15|
Show InChI InChI=1S/C23H22N4OS/c24-19-8-4-5-9-20(19)26-22(28)18-12-10-16(11-13-18)14-25-23-27-21(15-29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,27)(H,26,28)/t21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins ...

J Med Chem 56: 6156-74 (2013)


Article DOI: 10.1021/jm400634n
BindingDB Entry DOI: 10.7270/Q2N87C65
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))		BDBM50437812
PNG
(CHEMBL2407723)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CN=C2NC[C@@H](S2)c2ccccc2)cc1 |r,w:15.15|
Show InChI InChI=1S/C23H22N4OS/c24-19-8-4-5-9-20(19)27-22(28)18-12-10-16(11-13-18)14-25-23-26-15-21(29-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,26)(H,27,28)/t21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins ...

J Med Chem 56: 6156-74 (2013)


Article DOI: 10.1021/jm400634n
BindingDB Entry DOI: 10.7270/Q2N87C65
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576438
PNG
(CHEMBL4869149)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2c(OC[C@@]2(C)c2ccccc2)c(c1)C(=O)NC |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572842
PNG
(CHEMBL4878445)
Show SMILES CC(C#N)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
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
Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 m...

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))		BDBM50543360
PNG
(CHEMBL4643660)
Show SMILES CNC(=O)c1cc(cc2[C@@H]([C@@H](C)Oc12)c1ccccc1)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C21H22N2O3/c1-12-18(13-6-4-3-5-7-13)16-10-14(20(24)23-15-8-9-15)11-17(19(16)26-12)21(25)22-2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FR...

ACS Med Chem Lett 11: 1581-1587 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00247
BindingDB Entry DOI: 10.7270/Q279487V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576446
PNG
(CHEMBL4852640)
Show SMILES [H][C@@]12C[C@@H](O)C[C@]1([H])[C@H]2NC(=O)c1cc2[C@@H](COc2c(c1)C(=O)NC)c1ccccc1 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))		BDBM50437821
PNG
(CHEMBL2407736)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nc(c(O)[nH]2)-c2ccccc2)cc1
Show InChI InChI=1S/C23H21N5O2/c24-18-8-4-5-9-19(18)26-21(29)17-12-10-15(11-13-17)14-25-23-27-20(22(30)28-23)16-6-2-1-3-7-16/h1-13,30H,14,24H2,(H,26,29)(H2,25,27,28)
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n/an/a 14n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins ...

J Med Chem 56: 6156-74 (2013)


Article DOI: 10.1021/jm400634n
BindingDB Entry DOI: 10.7270/Q2N87C65
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50113960
PNG
(CHEMBL3605415)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](CN2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C23H23N5O/c24-19-8-4-5-9-20(19)27-22(29)18-12-10-16(11-13-18)14-25-23-26-15-21(28-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,27,29)(H2,25,26,28)/t21-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay

J Med Chem 58: 6803-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00545
BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50572876
PNG
(CHEMBL4846310)
Show SMILES CNC(=O)C(C1CCOC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
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TBA

Assay Description
Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00412
BindingDB Entry DOI: 10.7270/Q2W099RP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576448
PNG
(CHEMBL4856256)
Show SMILES CNC(=O)c1cc(cc2[C@@H](COc12)c1ccccc1)C(=O)NCCC[C@H]1OC[C@H](N)CO1 |r,wU:25.27,wD:9.14,28.31,(53.84,-48.76,;53.84,-50.3,;55.18,-51.07,;56.51,-50.29,;55.18,-52.61,;56.52,-53.37,;56.52,-54.92,;55.19,-55.69,;53.85,-54.92,;52.39,-55.4,;51.49,-54.15,;52.39,-52.91,;53.85,-53.38,;51.91,-56.86,;50.4,-57.18,;49.93,-58.64,;50.95,-59.79,;52.47,-59.46,;52.94,-57.99,;57.86,-55.69,;57.86,-57.23,;59.19,-54.91,;60.53,-55.69,;61.85,-54.91,;63.19,-55.68,;64.52,-54.91,;64.51,-53.37,;65.85,-52.61,;67.19,-53.37,;68.52,-52.61,;67.18,-54.91,;65.85,-55.68,)|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576463
PNG
(CHEMBL4861313)
Show SMILES CNC(=O)c1cc(cc2[C@@H](COc12)c1cccc2[nH]ccc12)C(=O)NCCc1cnn(C)c1 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576439
PNG
(GSK973)
Show SMILES [H][C@@]12COC[C@]1([H])[C@H]2NC(=O)c1cc2[C@@H]([C@@H](CF)Oc2c(c1)C(=O)NC)c1ccccc1
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50576445
PNG
(CHEMBL4865232)
Show SMILES [H][C@@]12COC[C@]1([H])[C@H]2NC(=O)c1cc2[C@@H](COc2c(c1)C(=O)NC)c1ccccc1 |r|
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TBA

Assay Description
Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00344
BindingDB Entry DOI: 10.7270/Q2S46WSG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50543343
PNG
(CHEMBL4637298)
Show SMILES [H][C@@]12COC[C@]1([H])[C@@H]2NC(=O)c1cc2[C@@H]([C@@H](CF)Oc2c(c1)C(=O)NC)c1ccccc1 |r|
Show InChI InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20-/m1/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FR...

ACS Med Chem Lett 11: 1581-1587 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00247
BindingDB Entry DOI: 10.7270/Q279487V
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 16n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay

J Med Chem 61: 4317-4334 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01666
BindingDB Entry DOI: 10.7270/Q27H1N6W
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50544335
PNG
(CHEMBL4648431)
Show SMILES CNC(=O)c1cc(cn(Cc2cccc3[nH]ccc23)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C20H20N4O3/c1-21-19(26)16-9-13(18(25)23-14-5-6-14)11-24(20(16)27)10-12-3-2-4-17-15(12)7-8-22-17/h2-4,7-9,11,14,22H,5-6,10H2,1H3,(H,21,26)(H,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay

J Med Chem 63: 9093-9126 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00796
BindingDB Entry DOI: 10.7270/Q27W6GS4
More data for this
Ligand-Target Pair
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