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Compile Data Set for Download or QSAR

Found 194 hits with Last Name = 'kaur' 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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157638
PNG
(CHEMBL3787137)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12
Show InChI InChI=1S/C37H28N4O3/c42-25(21-40-19-23(26-9-3-7-15-34(26)40)17-30-28-11-1-5-13-32(28)38-36(30)43)22-41-20-24(27-10-4-8-16-35(27)41)18-31-29-12-2-6-14-33(29)39-37(31)44/h1-20,25,42H,21-22H2,(H,38,43)(H,39,44)/b30-17-,31-18-
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5.80n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205626
PNG
(CHEMBL3900506)
Show SMILES CC1CN(C2CCOCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1ccc(nc1)N1CCNCC1
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n/an/a 11n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402636
PNG
(CHEMBL2206712)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H11BrF3N3O2/c1-7(23-24-17(26)10-4-8(18)2-3-14(10)25)12-5-9-13(22-12)6-11(19)16(21)15(9)20/h2-6,22,25H,1H3,(H,24,26)
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n/an/a 15n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402630
PNG
(CHEMBL2206719)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(15-7-11-3-4-13(20)9-16(11)23(15)2)21-22-18(25)14-8-12(19)5-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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n/an/a 17n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205632
PNG
(CHEMBL3901570)
Show SMILES CC(C)N1CC(C)c2c1cc(cc2C(=O)NCc1c(C)cc(C)[nH]c1=O)-c1ccc(nc1)N1CCNCC1
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n/an/a 17n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205627
PNG
(CHEMBL3914517)
Show SMILES CC1CN(C2CCOCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1cnc(N2CCNCC2)c2ccccc12
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402598
PNG
(CHEMBL2206157)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H18BrN3O2/c1-2-18(20-11-15-9-16(23)7-8-19(15)24-20)25-26-22(28)17-10-13-5-3-4-6-14(13)12-21(17)27/h3-12,24,27H,2H2,1H3,(H,26,28)
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n/an/a 18n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402638
PNG
(CHEMBL2206709)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-5-9-4-12(19)13(20)7-15(9)21-14)22-23-17(25)11-6-10(18)2-3-16(11)24/h2-7,21,24H,1H3,(H,23,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 20n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205635
PNG
(CHEMBL3898133)
Show SMILES CC1CN(C2CCCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1ccc(nc1)N1CCNCC1
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n/an/a 21n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205636
PNG
(CHEMBL3923183)
Show SMILES CC1CN(C2CCCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1ccc(CN2CCOCC2)cc1
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402637
PNG
(CHEMBL2206710)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-7-10-13(21-14)4-3-12(19)16(10)20)22-23-17(25)11-6-9(18)2-5-15(11)24/h2-7,21,24H,1H3,(H,23,25)
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n/an/a 24n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402639
PNG
(CHEMBL2206708)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(14-6-10-2-3-12(19)8-15(10)20-14)21-22-17(24)13-7-11(18)4-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 24n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402600
PNG
(CHEMBL2206155)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H16BrN3O2/c1-12(19-10-15-8-16(22)6-7-18(15)23-19)24-25-21(27)17-9-13-4-2-3-5-14(13)11-20(17)26/h2-11,23,26H,1H3,(H,25,27)
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n/an/a 26n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205634
PNG
(CHEMBL3933203)
Show SMILES CC1CN(C2CCCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)C#N
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n/an/a 27n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205639
PNG
(CHEMBL3892623)
Show SMILES CC1CN(C2CCOCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1ccc(CN2CCOCC2)cc1
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157638
PNG
(CHEMBL3787137)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12
Show InChI InChI=1S/C37H28N4O3/c42-25(21-40-19-23(26-9-3-7-15-34(26)40)17-30-28-11-1-5-13-32(28)38-36(30)43)22-41-20-24(27-10-4-8-16-35(27)41)18-31-29-12-2-6-14-33(29)39-37(31)44/h1-20,25,42H,21-22H2,(H,38,43)(H,39,44)/b30-17-,31-18-
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n/an/a 30n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402599
PNG
(CHEMBL2206156)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H16F3N3O2/c1-2-16(18-9-13-17(26-18)10-15(23)21(25)20(13)24)27-28-22(30)14-7-11-5-3-4-6-12(11)8-19(14)29/h3-10,26,29H,2H2,1H3,(H,28,30)
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n/an/a 31n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 40n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402601
PNG
(CHEMBL2206154)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H17N3O2/c1-13(19-11-16-8-4-5-9-18(16)22-19)23-24-21(26)17-10-14-6-2-3-7-15(14)12-20(17)25/h2-12,22,25H,1H3,(H,24,26)
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n/an/a 42n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402642
PNG
(CHEMBL2206703)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrIN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 43n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205629
PNG
(CHEMBL3905192)
Show SMILES CC(C)N1CC(C)c2c1cc(cc2C(=O)NCc1c(C)cc(C)[nH]c1=O)-c1ccc(CN2CCOCC2)cc1
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402607
PNG
(CHEMBL2206141)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H15Br2N3O2/c1-2-14(16-8-10-7-11(19)3-5-15(10)21-16)22-23-18(25)13-9-12(20)4-6-17(13)24/h3-9,21,24H,2H2,1H3,(H,23,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402643
PNG
(CHEMBL2206702)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-7-10-6-11(18)2-4-14(10)20-15)21-22-17(24)13-8-12(19)3-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402645
PNG
(CHEMBL2206725)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrFN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 18: 85-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.010
BindingDB Entry DOI: 10.7270/Q21C1WNC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172807
PNG
(CHEMBL3809863)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1/C24H36N4O7/c1-14(2)11-18(21(30)26-16(5)23(32)33)27-19(29)12-25-22(31)20(15(3)4)28-24(34)35-13-17-9-7-6-8-10-17/h6-10,14-16,18,20H,11-13H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,28,34)(H,32,33)/t16-,18-,20-/s2
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Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402646
PNG
(CHEMBL2206726)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrClN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402594
PNG
(CHEMBL2206161)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:3.3|
Show InChI InChI=1S/C23H18F3N3O2/c1-3-17(19-10-14-18(29(19)2)11-16(24)22(26)21(14)25)27-28-23(31)15-8-12-6-4-5-7-13(12)9-20(15)30/h4-11,30H,3H2,1-2H3,(H,28,31)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402627
PNG
(CHEMBL2206722)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402595
PNG
(CHEMBL2206160)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C22H16F3N3O2/c1-11(17-9-14-18(28(17)2)10-16(23)21(25)20(14)24)26-27-22(30)15-7-12-5-3-4-6-13(12)8-19(15)29/h3-10,29H,1-2H3,(H,27,30)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172799
PNG
(CHEMBL3809156)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN |r|
Show InChI InChI=1/C20H30N4O5/c1-13(2)9-16(20(28)29-3)24-19(27)15(10-14-7-5-4-6-8-14)23-18(26)12-22-17(25)11-21/h4-8,13,15-16H,9-12,21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-/s2
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Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402629
PNG
(CHEMBL2206720)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-11(19)3-4-17(12)25)15-6-10-5-13(20)14(21)8-16(10)24(15)2/h3-8,25H,1-2H3,(H,23,26)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402617
PNG
(CHEMBL2206174)
Show SMILES CCOc1ccc(Br)cc1C(=O)NN=C(C)c1cc2ccccc2[nH]1 |w:13.13|
Show InChI InChI=1S/C19H18BrN3O2/c1-3-25-18-9-8-14(20)11-15(18)19(24)23-22-12(2)17-10-13-6-4-5-7-16(13)21-17/h4-11,21H,3H2,1-2H3,(H,23,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402615
PNG
(CHEMBL2206176)
Show SMILES CC(=NNC(=O)c1ccccc1OCC#C)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C20H16BrN3O2/c1-3-10-26-19-7-5-4-6-16(19)20(25)24-23-13(2)18-12-14-11-15(21)8-9-17(14)22-18/h1,4-9,11-12,22H,10H2,2H3,(H,24,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by sub...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402614
PNG
(CHEMBL2206177)
Show SMILES CC(=NNC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-6-10-4-2-3-5-14(10)20-15)21-22-17(24)12-7-11(18)8-13(19)16(12)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402596
PNG
(CHEMBL2206159)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:3.3|
Show InChI InChI=1S/C23H20BrN3O2/c1-3-19(21-12-16-10-17(24)8-9-20(16)27(21)2)25-26-23(29)18-11-14-6-4-5-7-15(14)13-22(18)28/h4-13,28H,3H2,1-2H3,(H,26,29)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172811
PNG
(CHEMBL3809842)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1/C25H38N4O7/c1-15(2)12-19(22(31)27-17(5)24(33)35-6)28-20(30)13-26-23(32)21(16(3)4)29-25(34)36-14-18-10-8-7-9-11-18/h7-11,15-17,19,21H,12-14H2,1-6H3,(H,26,32)(H,27,31)(H,28,30)(H,29,34)/t17-,19-,21-/s2
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Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402644
PNG
(CHEMBL2206724)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14BrN3O2/c1-10(15-8-11-4-2-3-5-14(11)19-15)20-21-17(23)13-9-12(18)6-7-16(13)22/h2-9,19,22H,1H3,(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205628
PNG
(CHEMBL3906288)
Show SMILES CC(C)N1CC(C)c2c1cc(cc2C(=O)NCc1c(C)cc(C)[nH]c1=O)C#N
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402624
PNG
(CHEMBL2206164)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50205633
PNG
(CHEMBL3909213)
Show SMILES CC1CN(C2CCOCC2)c2cc(cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c12)-c1cnc(nc1)N1CCNCC1
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Integral BioSciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type EZH2 using histone H3 as substrate after 1 hr in presence of 3H-SAM by filter paper detection analysis


Bioorg Med Chem Lett 27: 217-222 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.080
BindingDB Entry DOI: 10.7270/Q2S46TZW
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172795
PNG
(CHEMBL3808627)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1/C19H27N3O6/c1-12(2)16(18(25)27-4)22-17(24)13(3)21-15(23)10-20-19(26)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H,20,26)(H,21,23)(H,22,24)/t13-,16-/s2
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UniChem
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n/an/a 100n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402597
PNG
(CHEMBL2206158)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C22H18BrN3O2/c1-13(20-11-16-9-17(23)7-8-19(16)26(20)2)24-25-22(28)18-10-14-5-3-4-6-15(14)12-21(18)27/h3-12,27H,1-2H3,(H,25,28)
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n/an/a 115n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402609
PNG
(CHEMBL2206139)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H16BrN3O2/c1-2-14(16-9-11-5-3-4-6-15(11)20-16)21-22-18(24)13-10-12(19)7-8-17(13)23/h3-10,20,23H,2H2,1H3,(H,22,24)
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n/an/a 126n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402628
PNG
(CHEMBL2206721)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-10(19)3-6-16(12)25)15-8-11-14(24(15)2)5-4-13(20)17(11)21/h3-8,25H,1-2H3,(H,23,26)
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n/an/a 145n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402632
PNG
(CHEMBL2206716)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(16-8-11-7-12(19)3-5-15(11)23(16)2)21-22-18(25)14-9-13(20)4-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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n/an/a 146n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402619
PNG
(CHEMBL2206171)
Show SMILES CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14IN3O2/c1-10(15-8-11-4-2-3-5-14(11)19-15)20-21-17(23)13-9-12(18)6-7-16(13)22/h2-9,19,22H,1H3,(H,21,23)
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n/an/a 151n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402634
PNG
(CHEMBL2206714)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15BrFN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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n/an/a 165n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
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