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Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'toti' and Initial = 'ks'   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/s2
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1n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity to A3AR (unknown origin)


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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1n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity to A3AR (unknown origin)


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359625
PNG
(CHEMBL1928435)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=S
Show InChI InChI=1/C18H18ClF3N4O3S2/c1-8-7-26(17(28)25-15(8)30)14-5-12(27)13(29-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,30)/t12-,13+,14-/s2
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170n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045595
PNG
(CHEMBL3311505)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18+/s2
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978n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045596
PNG
(CHEMBL3311508)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18-/s2
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3.07E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50156570
PNG
(1-[3-aminomethyl-3-deoxy-2-O-,6-N-(thiocarbonyl)-b...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@@H]23)c(=O)[nH]c1=O
Show InChI InChI=1/C12H15N3O5S/c1-5-3-15(11(18)14-9(5)17)10-8-6(7(4-16)19-10)2-13-12(21)20-8/h3,6-8,10,16H,2,4H2,1H3,(H,13,21)(H,14,17,18)/t6-,7-,8-,10-/s2
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3.50E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50351772
PNG
(CHEMBL1823506)
Show SMILES Cc1cn([C@H]2C[C@@H](O)CO2)c(=O)[nH]c1=O
Show InChI InChI=1/C9H12N2O4/c1-5-3-11(9(14)10-8(5)13)7-2-6(12)4-15-7/h3,6-7,12H,2,4H2,1H3,(H,10,13,14)/t6-,7-/s2
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1.80E+4n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidylate kinase


Eur J Med Chem 46: 3704-13 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.036
BindingDB Entry DOI: 10.7270/Q20R9PRR
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424079
PNG
(CHEMBL2314750)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCC#N)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C12H15N3O4/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(19-10)3-2-4-13/h6,8-10,16H,2-3,5H2,1H3,(H,14,17,18)/t8-,9+,10+/s2
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4.80E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424078
PNG
(CHEMBL2314751)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C12H16N6O4/c1-6-5-18(12(21)13-11(6)20)10-4-7(19)8(22-10)2-3-9-14-16-17-15-9/h5,7-8,10,19H,2-4H2,1H3,(H,13,20,21)(H,14,15,16,17)/t7-,8+,10+/s2
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7.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132286
PNG
((R)-5-Hydroxymethyl-1-((4S,5R)-4-hydroxy-5-methylp...)
Show SMILES OCc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by HPLC analysis


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424080
PNG
(CHEMBL2314749)
Show SMILES CNS(=O)(=O)CC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1/C12H19N3O6S/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(21-10)3-4-22(19,20)13-2/h6,8-10,13,16H,3-5H2,1-2H3,(H,14,17,18)/t8-,9+,10+/s2
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2.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50424081
PNG
(CHEMBL2314748)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCS(C)(=O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C12H18N2O6S/c1-7-6-14(12(17)13-11(7)16)10-5-8(15)9(20-10)3-4-21(2,18)19/h6,8-10,15H,3-5H2,1-2H3,(H,13,16,17)/t8-,9+,10+/s2
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3.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Bioorg Med Chem 21: 257-68 (2012)


Article DOI: 10.1016/j.bmc.2012.10.018
BindingDB Entry DOI: 10.7270/Q2GB25BQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045596
PNG
(CHEMBL3311508)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18-/s2
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n/an/a 1.56E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair