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16 similar compounds to monomer 50233301

Compile data set for download or QSAR
Wt: 305.1
BDBM31909
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Wt: 305.1
BDBM31910
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Wt: 323.1
BDBM31913
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Wt: 243.2
BDBM50087289
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Wt: 321.1
BDBM50094610
Wt: 403.1
BDBM50194153
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Wt: 324.1
BDBM50292722
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Wt: 324.1
BDBM50292724
Wt: 323.1
BDBM50298711
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Wt: 323.1
BDBM50310540
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Wt: 291.1
BDBM50349537
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Wt: 381.2
BDBM50366837
Wt: 337.1
BDBM50398697
Wt: 337.1
BDBM50398698
Wt: 337.2
BDBM50421668
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 48 hits for monomerid = 31909,31910,31913,50087289,50094610,50194153,50292722,50292724,50298711,50310540,50349537,50366837,50398697,50398698,50421668   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50194153
PNG
(5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50194153
PNG
(5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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18n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
ADORA3


(RAT)
BDBM50194153
PNG
(5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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24.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50094610
PNG
(1-(beta--D-2-Deoxyribofuranosyl)-4-hydroxyaminopyr...)
Show SMILES ONc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/p-2/t5-,6+,8+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Time-independent inhibition of thymidylate synthase from parenteral L1210 cells


J Med Chem 43: 4647-56 (2001)


Article DOI: 10.1021/jm000975u
BindingDB Entry DOI: 10.7270/Q2TT4RPX
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50292724
PNG
(CHEMBL460901 | URACIL ARABINOSE-3'-PHOSPHATE | ara...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/s2
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6.00E+3n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CAM-RNase A


(Bison bison (American bison))
BDBM50298711
PNG
((2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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7.00E+3n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric assay


Bioorg Med Chem 17: 4921-7 (2009)


Article DOI: 10.1016/j.bmc.2009.06.002
BindingDB Entry DOI: 10.7270/Q2XW4JV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50094610
PNG
(1-(beta--D-2-Deoxyribofuranosyl)-4-hydroxyaminopyr...)
Show SMILES ONc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/p-2/t5-,6+,8+/m0/s1
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9.30E+3n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells


J Med Chem 43: 4647-56 (2001)


Article DOI: 10.1021/jm000975u
BindingDB Entry DOI: 10.7270/Q2TT4RPX
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Show InChI InChI=1/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/s2
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1.11E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Show InChI InChI=1/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/s2
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2.21E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Show InChI InChI=1/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/s2
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2.83E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Seminal ribonuclease


(Bos taurus)
BDBM50292722
PNG
(3'-UMP | 3'-uridylic acid | CHEMBL460741)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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6.32E+4n/an/an/an/an/an/a6.0n/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of bovine seminal ribonuclease assessed as enzyme activity by spectrophotometric method at pH 6


Eur J Med Chem 44: 4496-508 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.039
BindingDB Entry DOI: 10.7270/Q26H4HJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,6-sialyltransferase


(Rattus norvegicus)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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6.40E+4n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against alpha-2,6-sialyltransferase from rat liver


Bioorg Med Chem Lett 13: 301-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00735-7
BindingDB Entry DOI: 10.7270/Q2FJ2HBM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase


(Rattus norvegicus)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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6.50E+4n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against alpha-2,3-sialyltransferase from rat liver


Bioorg Med Chem Lett 13: 301-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00735-7
BindingDB Entry DOI: 10.7270/Q2FJ2HBM
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50292722
PNG
(3'-UMP | 3'-uridylic acid | CHEMBL460741)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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7.85E+4n/an/an/an/an/an/a6.0n/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic ribonuclease A assessed as enzyme activity by spectrophotometric method pH 6


Eur J Med Chem 44: 4496-508 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.039
BindingDB Entry DOI: 10.7270/Q26H4HJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CAM-RNase A


(Bison bison (American bison))
BDBM50292722
PNG
(3'-UMP | 3'-uridylic acid | CHEMBL460741)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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8.20E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Escherichia coli)
BDBM50421668
PNG
(CHEMBL2311177)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)nc1N
Show InChI InChI=1/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9-/s2
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1.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


Article DOI: 10.1021/jm00142a008
BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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1.90E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


Article DOI: 10.1021/jm00112a040
BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,6-sialyltransferase


(Rattus norvegicus)
BDBM50366837
PNG
(CHEMBL608619)
Show SMILES Nc1ccn(C2O[C@H](COP(O)(=O)OCC(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C11H16N3O10P/c12-6-1-2-14(11(19)13-6)10-9(18)8(17)5(24-10)3-22-25(20,21)23-4-7(15)16/h1-2,5,8-10,17-18H,3-4H2,(H,15,16)(H,20,21)(H2,12,13,19)/t5-,8-,9-,10?/s2
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3.70E+5n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against alpha-2,6-sialyltransferase from rat liver


Bioorg Med Chem Lett 13: 301-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00735-7
BindingDB Entry DOI: 10.7270/Q2FJ2HBM
More data for this
Ligand-Target Pair
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase


(Rattus norvegicus)
BDBM50366837
PNG
(CHEMBL608619)
Show SMILES Nc1ccn(C2O[C@H](COP(O)(=O)OCC(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C11H16N3O10P/c12-6-1-2-14(11(19)13-6)10-9(18)8(17)5(24-10)3-22-25(20,21)23-4-7(15)16/h1-2,5,8-10,17-18H,3-4H2,(H,15,16)(H,20,21)(H2,12,13,19)/t5-,8-,9-,10?/s2
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7.10E+5n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against alpha-2,3-sialyltransferase from rat liver


Bioorg Med Chem Lett 13: 301-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00735-7
BindingDB Entry DOI: 10.7270/Q2FJ2HBM
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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8.44E+5n/an/an/an/an/an/a6.0n/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic ribonuclease A assessed as enzyme activity by spectrophotometric method pH 6


Eur J Med Chem 44: 4496-508 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.039
BindingDB Entry DOI: 10.7270/Q26H4HJJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM50398697
PNG
(CHEMBL2178722)
Show SMILES ONc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/p-2/t4-,6-,7-,8-/s2
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>1.00E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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1.20E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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1.40E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Seminal ribonuclease


(Bos taurus)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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1.56E+6n/an/an/an/an/an/a6.0n/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of bovine seminal ribonuclease assessed as enzyme activity by spectrophotometric method at pH 6


Eur J Med Chem 44: 4496-508 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.039
BindingDB Entry DOI: 10.7270/Q26H4HJJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM50310540
PNG
(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/s2
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>1.00E+7n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bile salt export pump


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Francisella tularensis subsp. tularensis (strain S...)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 5.90E+4n/an/an/an/an/an/a



Naval Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate assessed a...


J Med Chem 56: 5275-87 (2014)


Article DOI: 10.1021/jm4001242
BindingDB Entry DOI: 10.7270/Q2D79CTG
More data for this
Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase


(Burkholderia pseudomallei (strain K96243))
BDBM50194153
PNG
(5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/an/a 7.50E+4n/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method


Bioorg Med Chem Lett 23: 6860-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.101
BindingDB Entry DOI: 10.7270/Q2NC62NX
More data for this
Ligand-Target Pair
Pyrimidinergic receptor P2Y6


(Homo sapiens (Human))
BDBM50194153
PNG
(5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/an/an/a 8.80E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production


J Med Chem 49: 5532-43 (2006)


Article DOI: 10.1021/jm060485n
BindingDB Entry DOI: 10.7270/Q2ZC83NW
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human TK1 assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 5.32E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against cytosolic thymidine kinase (TK-1)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 5.32E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against mitochondrial thymidine kinase (TK-2)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349537
PNG
(CHEMBL1232305)
Show SMILES Nc1ccn([C@H]2CC[C@@H](COP(O)(O)=O)O2)c(=O)n1
Show InChI InChI=1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/s2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of Rhizopus chinensis pepsin using fluorescence assay


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 2.56E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 7.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


Article DOI: 10.1016/j.bioorg.2016.08.009
BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31913
PNG
(1-beta-D-arabinofuranosylcytosine 5-monophosphate ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
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n/an/an/a 1.89E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31909
PNG
(Cytidine 2,3-cyclic phosphate, 6)
Show SMILES Nc1ccn([C@H]2O[C@@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1
Show InChI InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7+,8-/s2
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n/an/an/a 2.05E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31910
PNG
(Cyclic CMP, 7)
Show SMILES Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1
Show InChI InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/s2
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n/an/an/a 9.00E+5n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)