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Compile Data Set for Download or QSAR

Found 204 hits with Last Name = 'zozulya' and Initial = 's'   
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))
BDBM220447
PNG
(US10633379, Compound X | US9296741, 36)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273481
PNG
(CHEMBL4125931)
Show SMILES Cc1noc2C(CC(N)=O)N=C(c3ccc(Cl)cc3)c3ccccc3-c12 |t:10|
Show InChI InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
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n/an/a 18n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 70n/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in cell membranes after 4 hrs by fluorescence polarization assay


Bioorg Med Chem 24: 2954-2963 (2016)


Article DOI: 10.1016/j.bmc.2016.04.065
BindingDB Entry DOI: 10.7270/Q2SB47PK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273482
PNG
(CHEMBL4127310)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)Nc1ccc(O)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
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)
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n/an/a 100n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
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n/an/a 220n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049923
PNG
(CHEMBL3322421)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)c(Cl)c1 |c:14|
Show InChI InChI=1S/C15H13Cl2N3O2S/c16-13-6-1-10(9-14(13)17)15-19-7-8-20(15)11-2-4-12(5-3-11)23(18,21)22/h1-6,9H,7-8H2,(H2,18,21,22)
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n/an/a 300n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049924
PNG
(CHEMBL3322422)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)c(c1)C(F)(F)F |c:14|
Show InChI InChI=1S/C16H13ClF3N3O2S/c17-14-6-1-10(9-13(14)16(18,19)20)15-22-7-8-23(15)11-2-4-12(5-3-11)26(21,24)25/h1-6,9H,7-8H2,(H2,21,24,25)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273496
PNG
(CHEMBL4125924)
Show SMILES Cn1c2ccc(NC(=O)c3cc4CCCc4s3)cc2n(C)c1=O
Show InChI InChI=1S/C17H17N3O2S/c1-19-12-7-6-11(9-13(12)20(2)17(19)22)18-16(21)15-8-10-4-3-5-14(10)23-15/h6-9H,3-5H2,1-2H3,(H,18,21)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049888
PNG
(CHEMBL3322406)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)c(Cl)c1 |c:14|
Show InChI InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)13-5-3-12(4-6-13)20-9-8-19-16(20)11-2-7-14(17)15(18)10-11/h2-7,10H,8-9H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50032921
PNG
(CHEMBL1444120)
Show SMILES Cc1ccc(c(C)c1)S(=O)(=O)Nc1ccc2n(C)c(=O)n(C)c2c1
Show InChI InChI=1S/C17H19N3O3S/c1-11-5-8-16(12(2)9-11)24(22,23)18-13-6-7-14-15(10-13)20(4)17(21)19(14)3/h5-10,18H,1-4H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049917
PNG
(CHEMBL3322415)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(Cl)c1 |c:14|
Show InChI InChI=1S/C15H14ClN3O2S/c16-12-3-1-2-11(10-12)15-18-8-9-19(15)13-4-6-14(7-5-13)22(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049894
PNG
(CHEMBL3322412)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(Br)c1 |c:14|
Show InChI InChI=1S/C15H14BrN3O2S/c16-12-3-1-2-11(10-12)15-18-8-9-19(15)13-4-6-14(7-5-13)22(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273497
PNG
(CHEMBL4129632)
Show SMILES Cn1cc(NC(=O)c2occc2COc2ccccc2)ccc1=O
Show InChI InChI=1S/C18H16N2O4/c1-20-11-14(7-8-16(20)21)19-18(22)17-13(9-10-23-17)12-24-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049892
PNG
(CHEMBL3322410)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C15H14ClN3O2S/c16-12-3-1-11(2-4-12)15-18-9-10-19(15)13-5-7-14(8-6-13)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049889
PNG
(CHEMBL3322407)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)c(c1)C(F)(F)F |c:14|
Show InChI InChI=1S/C17H14ClF3N2O2S/c1-26(24,25)13-5-3-12(4-6-13)23-9-8-22-16(23)11-2-7-15(18)14(10-11)17(19,20)21/h2-7,10H,8-9H2,1H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049921
PNG
(CHEMBL3322419)
Show SMILES COc1ccc(cc1Cl)C1=NCCN1c1ccc(cc1)S(N)(=O)=O |t:10|
Show InChI InChI=1S/C16H16ClN3O3S/c1-23-15-7-2-11(10-14(15)17)16-19-8-9-20(16)12-3-5-13(6-4-12)24(18,21)22/h2-7,10H,8-9H2,1H3,(H2,18,21,22)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049922
PNG
(CHEMBL3322420)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(F)c(F)c1 |c:14|
Show InChI InChI=1S/C15H13F2N3O2S/c16-13-6-1-10(9-14(13)17)15-19-7-8-20(15)11-2-4-12(5-3-11)23(18,21)22/h1-6,9H,7-8H2,(H2,18,21,22)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049879
PNG
(CHEMBL3322397)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(Br)c1 |c:14|
Show InChI InChI=1S/C16H15BrN2O2S/c1-22(20,21)15-7-5-14(6-8-15)19-10-9-18-16(19)12-3-2-4-13(17)11-12/h2-8,11H,9-10H2,1H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049890
PNG
(CHEMBL3322408)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(F)cc1 |c:14|
Show InChI InChI=1S/C15H14FN3O2S/c16-12-3-1-11(2-4-12)15-18-9-10-19(15)13-5-7-14(8-6-13)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049878
PNG
(CHEMBL3322396)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-18-16(19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3
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n/an/a 7.10E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049916
PNG
(CHEMBL3322414)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(F)c1 |c:14|
Show InChI InChI=1S/C15H14FN3O2S/c16-12-3-1-2-11(10-12)15-18-8-9-19(15)13-4-6-14(7-5-13)22(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273483
PNG
(CHEMBL4129169)
Show SMILES Cc1nc(cs1)-c1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
Show InChI InChI=1S/C21H19N3OS/c1-12-13(2)22-19-8-7-16(10-18(12)19)21(25)24-17-6-4-5-15(9-17)20-11-26-14(3)23-20/h4-11,22H,1-3H3,(H,24,25)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049882
PNG
(CHEMBL3322400)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(Cl)c1 |c:14|
Show InChI InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-7-5-14(6-8-15)19-10-9-18-16(19)12-3-2-4-13(17)11-12/h2-8,11H,9-10H2,1H3
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n/an/a 8.10E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049919
PNG
(CHEMBL3322417)
Show SMILES COc1ccc(cc1F)C1=NCCN1c1ccc(cc1)S(N)(=O)=O |t:10|
Show InChI InChI=1S/C16H16FN3O3S/c1-23-15-7-2-11(10-14(15)17)16-19-8-9-20(16)12-3-5-13(6-4-12)24(18,21)22/h2-7,10H,8-9H2,1H3,(H2,18,21,22)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049920
PNG
(CHEMBL3322418)
Show SMILES COc1cc(ccc1F)C1=NCCN1c1ccc(cc1)S(N)(=O)=O |t:10|
Show InChI InChI=1S/C16H16FN3O3S/c1-23-15-10-11(2-7-14(15)17)16-19-8-9-20(16)12-3-5-13(6-4-12)24(18,21)22/h2-7,10H,8-9H2,1H3,(H2,18,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049918
PNG
(CHEMBL3322416)
Show SMILES Cc1cccc(c1)C1=NCCN1c1ccc(cc1)S(N)(=O)=O |t:8|
Show InChI InChI=1S/C16H17N3O2S/c1-12-3-2-4-13(11-12)16-18-9-10-19(16)14-5-7-15(8-6-14)22(17,20)21/h2-8,11H,9-10H2,1H3,(H2,17,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049895
PNG
(CHEMBL3322413)
Show SMILES CC1CN(C(=N1)c1cccc(Br)c1)c1ccc(cc1)S(N)(=O)=O |c:4|
Show InChI InChI=1S/C16H16BrN3O2S/c1-11-10-20(14-5-7-15(8-6-14)23(18,21)22)16(19-11)12-3-2-4-13(17)9-12/h2-9,11H,10H2,1H3,(H2,18,21,22)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049893
PNG
(CHEMBL3322411)
Show SMILES CC1CN(C(=N1)c1ccc(Cl)cc1)c1ccc(cc1)S(N)(=O)=O |c:4|
Show InChI InChI=1S/C16H16ClN3O2S/c1-11-10-20(14-6-8-15(9-7-14)23(18,21)22)16(19-11)12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3,(H2,18,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049891
PNG
(CHEMBL3322409)
Show SMILES CC1CN(C(=N1)c1ccc(F)cc1)c1ccc(cc1)S(N)(=O)=O |c:4|
Show InChI InChI=1S/C16H16FN3O2S/c1-11-10-20(14-6-8-15(9-7-14)23(18,21)22)16(19-11)12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3,(H2,18,21,22)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049887
PNG
(CHEMBL3322405)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(F)c(F)c1 |c:14|
Show InChI InChI=1S/C16H14F2N2O2S/c1-23(21,22)13-5-3-12(4-6-13)20-9-8-19-16(20)11-2-7-14(17)15(18)10-11/h2-7,10H,8-9H2,1H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049886
PNG
(CHEMBL3322404)
Show SMILES COc1ccc(cc1Cl)C1=NCCN1c1ccc(cc1)S(C)(=O)=O |t:10|
Show InChI InChI=1S/C17H17ClN2O3S/c1-23-16-8-3-12(11-15(16)18)17-19-9-10-20(17)13-4-6-14(7-5-13)24(2,21)22/h3-8,11H,9-10H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049885
PNG
(CHEMBL3322403)
Show SMILES COc1cc(ccc1F)C1=NCCN1c1ccc(cc1)S(C)(=O)=O |t:10|
Show InChI InChI=1S/C17H17FN2O3S/c1-23-16-11-12(3-8-15(16)18)17-19-9-10-20(17)13-4-6-14(7-5-13)24(2,21)22/h3-8,11H,9-10H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049884
PNG
(CHEMBL3322402)
Show SMILES COc1ccc(cc1F)C1=NCCN1c1ccc(cc1)S(C)(=O)=O |t:10|
Show InChI InChI=1S/C17H17FN2O3S/c1-23-16-8-3-12(11-15(16)18)17-19-9-10-20(17)13-4-6-14(7-5-13)24(2,21)22/h3-8,11H,9-10H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049883
PNG
(CHEMBL3322401)
Show SMILES Cc1cccc(c1)C1=NCCN1c1ccc(cc1)S(C)(=O)=O |t:8|
Show InChI InChI=1S/C17H18N2O2S/c1-13-4-3-5-14(12-13)17-18-10-11-19(17)15-6-8-16(9-7-15)22(2,20)21/h3-9,12H,10-11H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049881
PNG
(CHEMBL3322399)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1cccc(F)c1 |c:14|
Show InChI InChI=1S/C16H15FN2O2S/c1-22(20,21)15-7-5-14(6-8-15)19-10-9-18-16(19)12-3-2-4-13(17)11-12/h2-8,11H,9-10H2,1H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049880
PNG
(CHEMBL3322398)
Show SMILES CC1CN(C(=N1)c1cccc(Br)c1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C17H17BrN2O2S/c1-12-11-20(15-6-8-16(9-7-15)23(2,21)22)17(19-12)13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049877
PNG
(CHEMBL3322395)
Show SMILES CC1CN(C(=N1)c1ccc(F)cc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C17H17FN2O2S/c1-12-11-20(15-7-9-16(10-8-15)23(2,21)22)17(19-12)13-3-5-14(18)6-4-13/h3-10,12H,11H2,1-2H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049876
PNG
(CHEMBL3322394)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN=C1c1ccc(F)cc1 |c:14|
Show InChI InChI=1S/C16H15FN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-18-16(19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3
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Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049875
PNG
(CHEMBL3322393)
Show SMILES CC1CN(C(=N1)c1ccc(Cl)cc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C17H17ClN2O2S/c1-12-11-20(15-7-9-16(10-8-15)23(2,21)22)17(19-12)13-3-5-14(18)6-4-13/h3-10,12H,11H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50032911
PNG
(CHEMBL1535485)
Show SMILES COc1cccc(c1)C(=O)Nc1ccc2n(C)c(=O)n(C)c2c1
Show InChI InChI=1S/C17H17N3O3/c1-19-14-8-7-12(10-15(14)20(2)17(19)22)18-16(21)11-5-4-6-13(9-11)23-3/h4-10H,1-3H3,(H,18,21)
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n/an/a 1.58E+4n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273480
PNG
(CHEMBL4126342)
Show SMILES COCCOc1ccccc1CNc1ccc2n(C)c(=O)n(C)c2c1
Show InChI InChI=1S/C19H23N3O3/c1-21-16-9-8-15(12-17(16)22(2)19(21)23)20-13-14-6-4-5-7-18(14)25-11-10-24-3/h4-9,12,20H,10-11,13H2,1-3H3
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n/an/a 2.10E+4n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50271103
PNG
(CHEMBL4129770)
Show SMILES Cc1cc2cc(NC(=O)c3sc4nc(ccc4c3C)C(F)(F)F)ccc2[nH]1
Show InChI InChI=1S/C19H14F3N3OS/c1-9-7-11-8-12(3-5-14(11)23-9)24-17(26)16-10(2)13-4-6-15(19(20,21)22)25-18(13)27-16/h3-8,23H,1-2H3,(H,24,26)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273493
PNG
(CHEMBL4127163)
Show SMILES Cc1cc2cc(NC(=O)c3ccc(Oc4ccc(cn4)C(F)(F)F)cc3)ccc2[nH]1
Show InChI InChI=1S/C22H16F3N3O2/c1-13-10-15-11-17(5-8-19(15)27-13)28-21(29)14-2-6-18(7-3-14)30-20-9-4-16(12-26-20)22(23,24)25/h2-12,27H,1H3,(H,28,29)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273495
PNG
(CHEMBL4127306)
Show SMILES COc1ccc(OC)c(CCC(=O)Nc2ccc3n(C)c(=O)n(C)c3c2)c1
Show InChI InChI=1S/C20H23N3O4/c1-22-16-8-6-14(12-17(16)23(2)20(22)25)21-19(24)10-5-13-11-15(26-3)7-9-18(13)27-4/h6-9,11-12H,5,10H2,1-4H3,(H,21,24)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50270480
PNG
(CHEMBL4126540)
Show SMILES CC1CCCC(C)N1C(=O)CSc1nc2sc3CCCCc3c2c(=O)n1C
Show InChI InChI=1S/C20H27N3O2S2/c1-12-7-6-8-13(2)23(12)16(24)11-26-20-21-18-17(19(25)22(20)3)14-9-4-5-10-15(14)27-18/h12-13H,4-11H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273479
PNG
(CHEMBL4128551)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc2nc(sc2c1)N1CCCC1
Show InChI InChI=1S/C19H18N4O3S/c1-12-4-5-13(10-16(12)23(25)26)18(24)20-14-6-7-15-17(11-14)27-19(21-15)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50057932
PNG
(2-(4-Chloro-phenyl)-1-(4-methanesulfonyl-phenyl)-4...)
Show SMILES Cc1cn(c(n1)-c1ccc(Cl)cc1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H15ClN2O2S/c1-12-11-20(15-7-9-16(10-8-15)23(2,21)22)17(19-12)13-3-5-14(18)6-4-13/h3-11H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate by fluorescent inhibitor screening assay


Eur J Med Chem 84: 160-72 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.023
BindingDB Entry DOI: 10.7270/Q2WQ05FT
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50273484
PNG
(CHEMBL4127934)
Show SMILES Clc1ccc2N(CCCOc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H14ClNO3/c18-12-7-8-15-14(11-12)16(20)17(21)19(15)9-4-10-22-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50107285
PNG
(CHEMBL3601060)
Show SMILES OC(=O)CCc1ccc(OCc2nc(no2)-c2ccco2)cc1
Show InChI InChI=1S/C16H14N2O5/c19-15(20)8-5-11-3-6-12(7-4-11)22-10-14-17-16(18-23-14)13-2-1-9-21-13/h1-4,6-7,9H,5,8,10H2,(H,19,20)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Enamine Ltd

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin


Bioorg Med Chem Lett 25: 3105-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.018
BindingDB Entry DOI: 10.7270/Q26D5VS5
More data for this
Ligand-Target Pair
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