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Compile Data Set for Download or QSAR

Found 370 hits with Last Name = 'roche' and Initial = 'p'   
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
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))
BDBM50388144
PNG
(CHEMBL2058177)
Show SMILES CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(OC)cc3OC |r|
Show InChI InChI=1S/C28H29NO8/c1-33-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(31)29-36-4)25(30)27(28,32)24-20(35-3)14-19(34-2)15-21(24)37-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1
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Boston University

Curated by ChEMBL


Assay Description
Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as inhibition of [35S]Met incorporation after 72 hr by scintillation cou...


J Med Chem 55: 558-62 (2012)


Article DOI: 10.1021/jm201263k
BindingDB Entry DOI: 10.7270/Q2MS3TTZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586222
PNG
(CHEMBL5082786)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccnc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))
BDBM50388144
PNG
(CHEMBL2058177)
Show SMILES CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(OC)cc3OC |r|
Show InChI InChI=1S/C28H29NO8/c1-33-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(31)29-36-4)25(30)27(28,32)24-20(35-3)14-19(34-2)15-21(24)37-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1
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Boston University

Curated by ChEMBL


Assay Description
Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as inhibition of [35S]Met incorporation after 1 hr by scintillation coun...


J Med Chem 55: 558-62 (2012)


Article DOI: 10.1021/jm201263k
BindingDB Entry DOI: 10.7270/Q2MS3TTZ
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50326574
PNG
(6-phenylpyridazin-3-yl thiophene-2-carboxylate | C...)
Show SMILES O=C(Oc1ccc(nn1)-c1ccccc1)c1cccs1
Show InChI InChI=1S/C15H10N2O2S/c18-15(13-7-4-10-20-13)19-14-9-8-12(16-17-14)11-5-2-1-3-6-11/h1-10H
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50326574
PNG
(6-phenylpyridazin-3-yl thiophene-2-carboxylate | C...)
Show SMILES O=C(Oc1ccc(nn1)-c1ccccc1)c1cccs1
Show InChI InChI=1S/C15H10N2O2S/c18-15(13-7-4-10-20-13)19-14-9-8-12(16-17-14)11-5-2-1-3-6-11/h1-10H
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492703
PNG
(CHEMBL2408158)
Show SMILES O=C(Cc1ccc(cn1)C#N)c1cc2CCCCn2n1
Show InChI InChI=1S/C15H14N4O/c16-9-11-4-5-12(17-10-11)7-15(20)14-8-13-3-1-2-6-19(13)18-14/h4-5,8,10H,1-3,6-7H2
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492718
PNG
(CHEMBL2408008)
Show SMILES Fc1ccc(NC(=O)c2cc3CCCCn3n2)nc1
Show InChI InChI=1S/C13H13FN4O/c14-9-4-5-12(15-8-9)16-13(19)11-7-10-3-1-2-6-18(10)17-11/h4-5,7-8H,1-3,6H2,(H,15,16,19)
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50051408
PNG
(CHEMBL3337527 | US11071729, Compound 2)
Show SMILES CCCCn1ccc(N2CCC(CC2)c2ccccc2)c(Cl)c1=O
Show InChI InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
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Janssen-Cilag S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]19 from human mGlu2 receptor expressed in CHO cells


J Med Chem 57: 6495-512 (2014)


Article DOI: 10.1021/jm500496m
BindingDB Entry DOI: 10.7270/Q2DJ5H8J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50586222
PNG
(CHEMBL5082786)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccnc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD2-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50543359
PNG
(GSK620)
Show SMILES CNC(=O)c1cc(cn(Cc2ccccc2)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22)
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TBA

Assay Description
Inhibition of BRD3-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 3


(Homo sapiens (Human))
BDBM50586230
PNG
(CHEMBL5081350)
Show SMILES COc1ccccc1NC(=O)CSc1nc2sc3CN(CCc3c2c(=O)n1Cc1ccco1)C(C)=O
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492724
PNG
(CHEMBL2408176)
Show SMILES Clc1cccc(c1)-c1cc2CCCCn2n1
Show InChI InChI=1S/C13H13ClN2/c14-11-5-3-4-10(8-11)13-9-12-6-1-2-7-16(12)15-13/h3-5,8-9H,1-2,6-7H2
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM33627
PNG
((1,3-benzoxazol-2-ylthio)formic acid butyl ester |...)
Show SMILES CCCCOC(=O)Sc1nc2ccccc2o1
Show InChI InChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586215
PNG
(CHEMBL5080392)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cc(Cl)ccc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492705
PNG
(CHEMBL2408007)
Show SMILES O=C(Nc1ccc(cn1)C#N)c1cc2CCCCn2n1
Show InChI InChI=1S/C14H13N5O/c15-8-10-4-5-13(16-9-10)17-14(20)12-7-11-3-1-2-6-19(11)18-12/h4-5,7,9H,1-3,6H2,(H,16,17,20)
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50544300
PNG
(GSK046)
Show SMILES C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1 |wU:20.21,1.0,wD:17.17,(8.38,-8.55,;8.38,-7.03,;9.68,-6.27,;11.08,-7.03,;11.08,-8.55,;12.38,-9.42,;13.78,-8.55,;13.78,-7.03,;15.08,-6.27,;12.38,-6.27,;12.38,-4.64,;13.78,-3.88,;15.08,-4.64,;13.78,-2.36,;12.38,-10.94,;11.08,-11.7,;13.78,-11.7,;15.08,-10.94,;16.48,-11.7,;17.78,-10.94,;17.78,-9.42,;19.07,-8.55,;16.48,-8.55,;15.08,-9.42,;6.98,-6.27,;6.98,-4.64,;5.69,-3.88,;4.28,-4.64,;4.28,-6.27,;5.69,-7.03,)|
Show InChI InChI=1S/C23H27FN2O4/c1-14(16-6-4-3-5-7-16)30-21-13-17(12-20(24)22(21)25-15(2)27)23(29)26-18-8-10-19(28)11-9-18/h3-7,12-14,18-19,28H,8-11H2,1-2H3,(H,25,27)(H,26,29)/t14-,18-,19-/m0/s1
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TBA

Assay Description
Inhibition of BRD3-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 3


(Homo sapiens (Human))
BDBM50586228
PNG
(CHEMBL5077541)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccccc3Cl)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492726
PNG
(CHEMBL2408161)
Show SMILES Clc1c2CCCCn2nc1C(=O)Cc1ccc(cn1)C#N
Show InChI InChI=1S/C15H13ClN4O/c16-14-12-3-1-2-6-20(12)19-15(14)13(21)7-11-5-4-10(8-17)9-18-11/h4-5,9H,1-3,6-7H2
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50586215
PNG
(CHEMBL5080392)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cc(Cl)ccc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD2-BD2 (unknown origin) incubated for 6 hrs by HTRF 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))
BDBM50586222
PNG
(CHEMBL5082786)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccnc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586226
PNG
(CHEMBL5069987)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccccc3)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM33627
PNG
((1,3-benzoxazol-2-ylthio)formic acid butyl ester |...)
Show SMILES CCCCOC(=O)Sc1nc2ccccc2o1
Show InChI InChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586236
PNG
(CHEMBL5083228)
Show SMILES CCOc1ccccc1NC(=O)CSc1nc2sc3CN(CCc3c2c(=O)n1Cc1ccco1)C(C)=O
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586242
PNG
(CHEMBL5074953)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586243
PNG
(CHEMBL5072385)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccc(c3)C(C)=O)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586239
PNG
(CHEMBL5094390)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586238
PNG
(CHEMBL5089658)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccccc3F)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586233
PNG
(CHEMBL5077199)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccccc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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))
BDBM50465543
PNG
(CHEMBL4278778)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)
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Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50465543
PNG
(CHEMBL4278778)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)
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Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492704
PNG
(CHEMBL2408152)
Show SMILES Clc1ccc(NC(=O)c2cc3CCCCn3n2)nc1
Show InChI InChI=1S/C13H13ClN4O/c14-9-4-5-12(15-8-9)16-13(19)11-7-10-3-1-2-6-18(10)17-11/h4-5,7-8H,1-3,6H2,(H,15,16,19)
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586227
PNG
(CHEMBL5079297)
Show SMILES COc1cccc(NC(=O)CSc2nc3sc4CN(CCc4c3c(=O)n2Cc2ccco2)C(C)=O)c1
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50326573
PNG
(1-Phenyl-3-(2-thiazolyl)-2-thiourea | 1-phenyl-3-(...)
Show SMILES S=C(Nc1nncs1)Nc1ccccc1
Show InChI InChI=1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492721
PNG
(CHEMBL2408183)
Show SMILES N#Cc1ccc(COc2cc3CCCCn3n2)nc1
Show InChI InChI=1S/C14H14N4O/c15-8-11-4-5-12(16-9-11)10-19-14-7-13-3-1-2-6-18(13)17-14/h4-5,7,9H,1-3,6,10H2
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50465544
PNG
(CHEMBL4285802)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C27H25N5O5S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-38(35,36)23-14-12-22(13-15-23)37-21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
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Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586244
PNG
(CHEMBL5086321)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(cc3)C(C)=O)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586215
PNG
(CHEMBL5080392)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cc(Cl)ccc3C)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Binding affinity to human partial length BRD3-BD2 (G306 to P416) expressed in bacterial system assessed as dissociation constant by BROMOscan method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492733
PNG
(CHEMBL2408193)
Show SMILES O=C(Nc1ccccn1)c1cc2CCCCn2n1
Show InChI InChI=1S/C13H14N4O/c18-13(15-12-6-1-3-7-14-12)11-9-10-5-2-4-8-17(10)16-11/h1,3,6-7,9H,2,4-5,8H2,(H,14,15,18)
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586237
PNG
(CHEMBL5075819)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50492720
PNG
(CHEMBL2408157)
Show SMILES O=C(Cc1ccccn1)c1cc2CCCCn2n1
Show InChI InChI=1S/C14H15N3O/c18-14(9-11-5-1-3-7-15-11)13-10-12-6-2-4-8-17(12)16-13/h1,3,5,7,10H,2,4,6,8-9H2
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Addex Therapeutics

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR ass...


Bioorg Med Chem Lett 23: 4523-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.044
BindingDB Entry DOI: 10.7270/Q29S1V02
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50465534
PNG
(CHEMBL4288560)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4ccc(cc4)-c4ccccc4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C27H25N5O4S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-37(35,36)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
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Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50465540
PNG
(CHEMBL4282396)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4ccc5NC(=O)CCc5c4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C24H24N6O5S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-36(34,35)18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33)
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Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586240
PNG
(CHEMBL5076502)
Show SMILES CSc1cccc(NC(=O)CSc2nc3sc4CN(CCc4c3c(=O)n2Cc2ccco2)C(C)=O)c1
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586224
PNG
(CHEMBL5085041)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cc(Cl)ccc3C)n(-c3ccc(C)o3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02168
BindingDB Entry DOI: 10.7270/Q20Z7752
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50326573
PNG
(1-Phenyl-3-(2-thiazolyl)-2-thiourea | 1-phenyl-3-(...)
Show SMILES S=C(Nc1nncs1)Nc1ccccc1
Show InChI InChI=1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
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Brain Mind Institute

Curated by ChEMBL


Assay Description
Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent


Bioorg Med Chem 18: 5425-40 (2010)


Article DOI: 10.1016/j.bmc.2010.05.010
BindingDB Entry DOI: 10.7270/Q2KH0P9C
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50586232
PNG
(CHEMBL5089846)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586229
PNG
(CHEMBL5089257)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccc(C)c3)n(Cc3ccco3)c(=O)c21
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TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586247
PNG
(CHEMBL5075514)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(F)c(F)c3)n(Cc3ccco3)c(=O)c21
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 470n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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 3


(Homo sapiens (Human))
BDBM50586235
PNG
(CHEMBL5094939)
Show SMILES CC(=O)N1CCc2c(C1)sc1nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccco3)c(=O)c21
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF 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))
BDBM50465536
PNG
(CHEMBL4282793)
Show SMILES CCn1cnc2n(Cc3ccc(CNS(=O)(=O)c4cccc(c4)-c4ccccc4)cc3)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C27H25N5O4S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-13-11-19(12-14-20)16-29-37(35,36)23-10-6-9-22(15-23)21-7-4-3-5-8-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 501n/an/an/an/an/an/a



Aix-Marseille University

Curated by ChEMBL


Assay Description
Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF...


J Med Chem 61: 5719-5732 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00653
BindingDB Entry DOI: 10.7270/Q2Q52S95
More data for this
Ligand-Target Pair
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