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Compile Data Set for Download or QSAR

Found 792 hits with Last Name = 'talukdar' and Initial = 'a'   
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
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50597886
PNG
(CHEMBL5180177)
Show SMILES [H][C@]1(O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12)[C@H](O)c1ccc(Cl)c(F)c1 |r|
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0.0200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597868
PNG
(CHEMBL5202438)
Show SMILES CC(C)N(C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:5.4,7.12,wD:8.8,10.11,(-4.59,1.12,;-3.05,1.12,;-2.28,2.45,;-2.28,-.21,;-3.05,-1.55,;-4.59,-1.55,;-5.62,-.4,;-7.02,-1.03,;-6.86,-2.56,;-7.95,-3.65,;-5.35,-2.88,;-4.59,-4.21,;-8.29,-.15,;-8.4,1.38,;-9.89,1.75,;-10.71,.44,;-12.23,.17,;-13.22,1.35,;-12.75,-1.29,;-11.75,-2.46,;-10.24,-2.19,;-9.71,-.73,;-.74,-.21,;.37,.89,;1.46,-.2,;3,-.2,;3.77,1.14,;5.31,1.14,;6.22,2.38,;7.68,1.91,;9.01,2.67,;10.34,1.9,;10.35,.37,;9.02,-.4,;7.68,.37,;6.22,-.11,;11.68,2.67,;11.68,4.21,;12.45,1.34,;13.22,2.67,;.35,-1.3,)|
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<0.0700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50597877
PNG
(CHEMBL5191399)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |r|
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<0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)|
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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0.700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597860
PNG
(CHEMBL5172325)
Show SMILES N[C@@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
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160n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017292
PNG
(CHEMBL3287734)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O |r|
Show InChI InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1
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194n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597869
PNG
(CHEMBL5194696)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1O[C@@H](CSCC[C@H](N)C(O)=O)[C@H](O)[C@@H]1O |r|
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290n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316579
PNG
(2-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N2O7PS/c16-13-9-3-1-2-8-11(5-4-10(15-13)12(8)9)24(20,21)14-6-7-22-23(17,18)19/h1-5,14H,6-7H2,(H,15,16)(H2,17,18,19)
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9.80E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316577
PNG
(4-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C15H17N2O7PS/c18-15-11-5-3-4-10-13(7-6-12(17-15)14(10)11)26(22,23)16-8-1-2-9-24-25(19,20)21/h3-7,16H,1-2,8-9H2,(H,17,18)(H2,19,20,21)
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1.10E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316578
PNG
(3-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C14H15N2O7PS/c17-14-10-4-1-3-9-12(6-5-11(16-14)13(9)10)25(21,22)15-7-2-8-23-24(18,19)20/h1,3-6,15H,2,7-8H2,(H,16,17)(H2,18,19,20)
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1.50E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316576
PNG
(1,1-difluoro-5-(2-oxo-1,2-dihydrobenzo[cd]indole-6...)
Show SMILES OP(O)(=O)C(F)(F)CCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
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1.60E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316580
PNG
(6-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C17H21N2O7PS/c20-17-13-7-5-6-12-15(9-8-14(19-17)16(12)13)28(24,25)18-10-3-1-2-4-11-26-27(21,22)23/h5-9,18H,1-4,10-11H2,(H,19,20)(H2,21,22,23)
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1.80E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316581
PNG
(5-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C16H19N2O7PS/c19-16-12-6-4-5-11-14(8-7-13(18-16)15(11)12)27(23,24)17-9-2-1-3-10-25-26(20,21)22/h4-8,17H,1-3,9-10H2,(H,18,19)(H2,20,21,22)
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1.90E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316575
PNG
(CHEMBL1095229 | Ethyl2-(6-chloro-2,4,dioxo-1,2,3,4...)
Show SMILES CCOC(=O)C(=O)Nc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C8H8ClN3O5/c1-2-17-7(15)6(14)10-3-4(9)11-8(16)12-5(3)13/h2H2,1H3,(H,10,14)(H2,11,12,13,16)
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2.10E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316577
PNG
(4-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C15H17N2O7PS/c18-15-11-5-3-4-10-13(7-6-12(17-15)14(10)11)26(22,23)16-8-1-2-9-24-25(19,20)21/h3-7,16H,1-2,8-9H2,(H,17,18)(H2,19,20,21)
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3.80E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316574
PNG
(2-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C13H10N2O5S/c16-11(17)6-14-21(19,20)10-5-4-9-12-7(10)2-1-3-8(12)13(18)15-9/h1-5,14H,6H2,(H,15,18)(H,16,17)
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5.80E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316574
PNG
(2-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C13H10N2O5S/c16-11(17)6-14-21(19,20)10-5-4-9-12-7(10)2-1-3-8(12)13(18)15-9/h1-5,14H,6H2,(H,15,18)(H,16,17)
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7.00E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316578
PNG
(3-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C14H15N2O7PS/c17-14-10-4-1-3-9-12(6-5-11(16-14)13(9)10)25(21,22)15-7-2-8-23-24(18,19)20/h1,3-6,15H,2,7-8H2,(H,16,17)(H2,18,19,20)
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9.90E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316579
PNG
(2-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N2O7PS/c16-13-9-3-1-2-8-11(5-4-10(15-13)12(8)9)24(20,21)14-6-7-22-23(17,18)19/h1-5,14H,6-7H2,(H,15,16)(H2,17,18,19)
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1.25E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316579
PNG
(2-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N2O7PS/c16-13-9-3-1-2-8-11(5-4-10(15-13)12(8)9)24(20,21)14-6-7-22-23(17,18)19/h1-5,14H,6-7H2,(H,15,16)(H2,17,18,19)
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2.60E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316578
PNG
(3-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C14H15N2O7PS/c17-14-10-4-1-3-9-12(6-5-11(16-14)13(9)10)25(21,22)15-7-2-8-23-24(18,19)20/h1,3-6,15H,2,7-8H2,(H,16,17)(H2,18,19,20)
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4.34E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316576
PNG
(1,1-difluoro-5-(2-oxo-1,2-dihydrobenzo[cd]indole-6...)
Show SMILES OP(O)(=O)C(F)(F)CCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
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5.18E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316581
PNG
(5-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C16H19N2O7PS/c19-16-12-6-4-5-11-14(8-7-13(18-16)15(11)12)27(23,24)17-9-2-1-3-10-25-26(20,21)22/h4-8,17H,1-3,9-10H2,(H,18,19)(H2,20,21,22)
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5.63E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316577
PNG
(4-(2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C15H17N2O7PS/c18-15-11-5-3-4-10-13(7-6-12(17-15)14(10)11)26(22,23)16-8-1-2-9-24-25(19,20)21/h3-7,16H,1-2,8-9H2,(H,17,18)(H2,19,20,21)
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5.72E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316580
PNG
(6-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)...)
Show SMILES OP(O)(=O)OCCCCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C17H21N2O7PS/c20-17-13-7-5-6-12-15(9-8-14(19-17)16(12)13)28(24,25)18-10-3-1-2-4-11-26-27(21,22)23/h5-9,18H,1-4,10-11H2,(H,19,20)(H2,21,22,23)
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7.23E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316575
PNG
(CHEMBL1095229 | Ethyl2-(6-chloro-2,4,dioxo-1,2,3,4...)
Show SMILES CCOC(=O)C(=O)Nc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C8H8ClN3O5/c1-2-17-7(15)6(14)10-3-4(9)11-8(16)12-5(3)13/h2H2,1H3,(H,10,14)(H2,11,12,13,16)
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8.32E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316576
PNG
(1,1-difluoro-5-(2-oxo-1,2-dihydrobenzo[cd]indole-6...)
Show SMILES OP(O)(=O)C(F)(F)CCCCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
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8.32E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
6,7-dimethyl-8-ribityllumazine synthase


(Mycobacterium tuberculosis)
BDBM50316575
PNG
(CHEMBL1095229 | Ethyl2-(6-chloro-2,4,dioxo-1,2,3,4...)
Show SMILES CCOC(=O)C(=O)Nc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C8H8ClN3O5/c1-2-17-7(15)6(14)10-3-4(9)11-8(16)12-5(3)13/h2H2,1H3,(H,10,14)(H2,11,12,13,16)
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>1.00E+6n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assa...


Bioorg Med Chem 18: 3518-34 (2010)


Article DOI: 10.1016/j.bmc.2010.03.072
BindingDB Entry DOI: 10.7270/Q29P31S5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50010823
PNG
(CHEMBL3264787)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC(=O)c1ccc(Oc2cccc(-c3ccnnc3)c2C#N)c(Cl)c1
Show InChI InChI=1S/C27H28ClN5O2/c1-26(2)13-19(14-27(3,4)33-26)32-25(34)17-8-9-24(22(28)12-17)35-23-7-5-6-20(21(23)15-29)18-10-11-30-31-16-18/h5-12,16,19,33H,13-14H2,1-4H3,(H,32,34)
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n/an/a 0.0320n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50597874
PNG
(CHEMBL5188476)
Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:15.18,wD:4.7,1.0,(.87,-.92,;-.67,-.92,;.1,-2.26,;-.67,-3.59,;-2.21,-3.59,;-2.98,-2.26,;-2.21,-.92,;-2.98,-4.92,;-2.58,-6.44,;-4.07,-6.83,;-4.47,-5.32,;-4.84,-8.17,;-4.07,-9.5,;-4.07,-11.05,;-2.73,-10.27,;.1,.41,;1.64,.41,;-.67,1.75,;-.2,3.21,;1.29,3.61,;-1.44,4.11,;-1.44,5.65,;-2.78,6.43,;-.11,6.43,;-.11,7.97,;1.22,8.74,;2.56,7.97,;2.56,6.43,;3.89,5.66,;3.89,8.74,;3.89,10.28,;5.22,11.05,;2.56,11.05,;1.22,10.28,;-.11,11.05,;-2.69,3.21,;-4.2,3.53,;-5.22,2.38,;-4.75,.93,;-3.24,.61,;-2.21,1.75,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50597880
PNG
(CHEMBL5203719)
Show SMILES Nc1nc2cc(CC[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)n3ccc4c(N)ncnc34)ccc2cc1Br |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597863
PNG
(CHEMBL5188291)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50185219
PNG
((S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(quinu...)
Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1 |wU:20.21,TLB:19:20:24.23:26.27,(4.27,-32.71,;5.6,-33.48,;5.6,-35.02,;6.93,-35.79,;8.27,-35.03,;9.61,-35.79,;10.95,-35.01,;12.28,-35.78,;10.94,-33.46,;12.27,-32.69,;13.68,-33.32,;14.7,-32.18,;16.24,-32.18,;17.02,-30.84,;16.23,-29.5,;14.69,-29.51,;13.93,-30.84,;12.43,-31.16,;9.59,-32.69,;9.59,-31.15,;8.64,-29.94,;8.36,-28.54,;7.01,-27.94,;5.55,-28.58,;5.74,-29.96,;7.27,-29.3,;7.53,-27.41,;7.08,-26.31,;8.26,-33.47,;6.93,-32.71,)|
Show InChI InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114304
BindingDB Entry DOI: 10.7270/Q25B06GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597867
PNG
(CHEMBL5176983)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50597863
PNG
(CHEMBL5188291)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50238541
PNG
(CHEMBL4092336)
Show SMILES COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
Show InChI InChI=1S/C18H17N3O4S/c1-24-11-7-8-14-15(9-11)21-18(20-14)26-10-16(22)19-13-6-4-3-5-12(13)17(23)25-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50597881
PNG
(CHEMBL5187591)
Show SMILES Nc1cccc(CCC[C@@H]2C[C@@H]([C@@H](O)[C@H]2O)n2ccc3c(N)ncnc23)n1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50536826
PNG
(CHEMBL4590355)
Show SMILES CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)|
Show InChI InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50552139
PNG
(CHEMBL4790706)
Show SMILES COc1ccc2c(ccnc2c1)-c1ccc(O)c(C)c1
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n/an/a 0.5n/an/an/an/an/an/a


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Assay Description
Antagonist activity at AT1 receptor in rat aortic rings


Citation and Details
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Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50587871
PNG
(CHEMBL5176610)
Show SMILES Cc1cc(ccc1O)-c1ccnc2cc(O)ccc12
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at AT1 receptor in rat aortic rings


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50400778
PNG
(CHEMBL2204995)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccnc(c1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM423017
PNG
(US10508109, Example 203 | dimethyl (4-(2-(5-chloro...)
Show SMILES COc1cc(CO)c(cc1Cl)-c1cn2ccc(cc2n1)N1CCN(CC1)P(=O)(CO)OC
Show InChI InChI=1S/C21H26ClN4O5P/c1-30-20-9-15(13-27)17(11-18(20)22)19-12-25-4-3-16(10-21(25)23-19)24-5-7-26(8-6-24)32(29,14-28)31-2/h3-4,9-12,27-28H,5-8,13-14H2,1-2H3
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n/an/a 1.77n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110357
PNG
(CHEMBL3605455)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM423023
PNG
(3-(2-(7-(1,4-diazepan-1- yl)imidazo[1,2-a]pyridine...)
Show SMILES COc1cc(OCCCN(C)C)c(cc1Cl)-c1cn2ccc(cc2n1)N1CCCNCC1
Show InChI InChI=1S/C24H32ClN5O2/c1-28(2)9-5-13-32-22-16-23(31-3)20(25)15-19(22)21-17-30-11-6-18(14-24(30)27-21)29-10-4-7-26-8-12-29/h6,11,14-17,26H,4-5,7-10,12-13H2,1-3H3
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n/an/a 2.07n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM423039
PNG
(N1-(2-(5-chloro-2,4- dimethoxyphenyl)-7-(4- (cyclo...)
Show SMILES COc1cc(CO)c(cc1Cl)-c1cn2cc(NCCN)c(cc2n1)N1CCN(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C24H31ClN6O4S/c1-35-23-10-16(15-32)18(11-19(23)25)20-13-30-14-21(27-5-4-26)22(12-24(30)28-20)29-6-8-31(9-7-29)36(33,34)17-2-3-17/h10-14,17,27,32H,2-9,15,26H2,1H3
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 7


(Homo sapiens (Human))
BDBM50597884
PNG
(CHEMBL5185202)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCNCc2cccc(c2)-c2ccc(Cl)cc2)[C@@H](O)[C@H]1O |r|
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n/an/a<2.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01208
BindingDB Entry DOI: 10.7270/Q25X2DZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM422884
PNG
(N1-(2-(5-chloro-2,4- dimethoxyphenyl)-7- methoxyim...)
Show SMILES COc1cc(CO)c(cc1Cl)-c1cn2cc(NCCN)c(CO)cc2n1
Show InChI InChI=1S/C18H21ClN4O3/c1-26-17-4-11(9-24)13(6-14(17)19)16-8-23-7-15(21-3-2-20)12(10-25)5-18(23)22-16/h4-8,21,24-25H,2-3,9-10,20H2,1H3
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n/an/a 2.71n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM423024
PNG
(US10508109, Example 210 | diethyl (2-(4-(2-(5-chlo...)
Show SMILES CCOP(=O)(CCN1CCCN(CC1)c1ccn2cc(nc2c1)-c1cc(Cl)c(OC)cc1CO)OCC
Show InChI InChI=1S/C26H36ClN4O5P/c1-4-35-37(33,36-5-2)14-13-29-8-6-9-30(12-11-29)21-7-10-31-18-24(28-26(31)16-21)22-17-23(27)25(34-3)15-20(22)19-32/h7,10,15-18,32H,4-6,8-9,11-14,19H2,1-3H3
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n/an/a 2.90n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM422944
PNG
(3-(4-(2-(5-bromo-2,4- dimethoxyphenyl)imidazo[1,2-...)
Show SMILES COc1cc(CO)c(cc1Br)-c1cn2ccc(cc2n1)N1CCN(CCCN(C)C)CC1
Show InChI InChI=1S/C24H32BrN5O2/c1-27(2)6-4-7-28-9-11-29(12-10-28)19-5-8-30-16-22(26-24(30)14-19)20-15-21(25)23(32-3)13-18(20)17-31/h5,8,13-16,31H,4,6-7,9-12,17H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2


(Homo sapiens (Human))
BDBM422805
PNG
(2-(5-chloro-2,4- dimethoxyphenyl)-7-(pyrrolidin- 1...)
Show SMILES COc1cc(CO)c(cc1Cl)-c1cn2ccc(cc2n1)N1CCCC1
Show InChI InChI=1S/C19H20ClN3O2/c1-25-18-8-13(12-24)15(10-16(18)20)17-11-23-7-4-14(9-19(23)21-17)22-5-2-3-6-22/h4,7-11,24H,2-3,5-6,12H2,1H3
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n/an/a 3.10n/an/an/an/an/an/a



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
Assay buffer (4 μL) was added into all the wells, including test compound and control wells (except for Sinefungin control wells), using the Mul...


US Patent US10508109 (2019)


BindingDB Entry DOI: 10.7270/Q2H997K9
More data for this
Ligand-Target Pair
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