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13 similar compounds to monomer 50087289

Compile data set for download or QSAR
Wt: 323.1
BDBM31913
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Wt: 261.2
BDBM31914
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Wt: 239.2
BDBM50007155
Wt: 228.2
BDBM50065260
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Wt: 251.2
BDBM50094286
Wt: 355.4
BDBM50100408
Wt: 211.2
BDBM50145605
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Wt: 323.1
BDBM50233301
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Wt: 323.1
BDBM50310540
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Wt: 273.2
BDBM50316588
Wt: 227.2
BDBM50367094
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Wt: 228.2
BDBM50367350
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Wt: 241.2
BDBM50028592
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 31913,31914,50007155,50065260,50094286,50100408,50145605,50233301,50310540,50316588,50367094,50367350,50028592   
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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51n/an/an/an/an/an/an/an/a



Biota, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 reverse transcriptase


J Med Chem 48: 2695-700 (2005)


Article DOI: 10.1021/jm040101y
BindingDB Entry DOI: 10.7270/Q2G73FG5
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50367350
PNG
(CHEMBL603590)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cccnc1=O
Show InChI InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8?/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity for human cytidine deaminase


J Med Chem 48: 658-60 (2005)


Article DOI: 10.1021/jm0496279
BindingDB Entry DOI: 10.7270/Q2M61M1J
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50065260
PNG
(1-((3R,4S)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydr...)
Show SMILES OCC1OC([C@H](O)[C@@H]1O)n1cccnc1=O
Show InChI InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5?,6-,7-,8?/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Apparent Ki (binding affinity) was calculated for the compound against cytidine deaminase.


J Med Chem 41: 2572-8 (1998)


Article DOI: 10.1021/jm980111x
BindingDB Entry DOI: 10.7270/Q2KW5F6T
More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))
BDBM50316588
PNG
(1-D-glucopyranosyl cytosine | 4-amino-1-beta-D-glu...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9-/m1/s1
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7.70E+3n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle glycogen phosphorylase inactive form b


Bioorg Med Chem 18: 3413-25 (2010)


Article DOI: 10.1016/j.bmc.2010.04.004
BindingDB Entry DOI: 10.7270/Q2TQ62GP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CAM-RNase A


(Bison bison (American bison))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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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2.01E+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)
Seminal ribonuclease


(Bos taurus)
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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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2.79E+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)
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50065260
PNG
(1-((3R,4S)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydr...)
Show SMILES OCC1OC([C@H](O)[C@@H]1O)n1cccnc1=O
Show InChI InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5?,6-,7-,8?/m1/s1
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3.80E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against cytidine deaminase.


J Med Chem 41: 2572-8 (1998)


Article DOI: 10.1021/jm980111x
BindingDB Entry DOI: 10.7270/Q2KW5F6T
More data for this
Ligand-Target Pair
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=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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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=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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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
RNAse A


(Homo sapiens (Human))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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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1.03E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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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1.03E+5n/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))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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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1.03E+5n/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)
Thymidine kinase 2


(Rattus norvegicus)
BDBM50367094
PNG
(DEOXYCYTIDINE)
Show SMILES Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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3.60E+5n/an/an/an/an/an/an/an/a



Michigan Cancer Foundation

Curated by ChEMBL


Assay Description
Inhibitory affect against rabbit thymus thymidine kinase and represented as molt/4F kinase.


J Med Chem 33: 258-63 (1990)


Article DOI: 10.1021/jm00163a043
BindingDB Entry DOI: 10.7270/Q2P26ZQS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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=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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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)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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1.00E+6n/an/an/an/an/an/an/an/a



Michigan Cancer Foundation

Curated by ChEMBL


Assay Description
Inhibitory affect against rabbit deoxycytidine kinase and represented as molt/4F kinase in two references.


J Med Chem 33: 258-63 (1990)


Article DOI: 10.1021/jm00163a043
BindingDB Entry DOI: 10.7270/Q2P26ZQS
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=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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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
Thymidine kinase


(Rattus norvegicus)
BDBM50028592
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
Show InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)
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1.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
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=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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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=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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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)
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007155
PNG
(4-Amino-1-(3-hydroxy-5-hydroxymethyl-4-methylene-t...)
Show SMILES Nc1ccn(C2OC(CO)C(=C)C2O)c(=O)n1
Show InChI InChI=1S/C10H13N3O4/c1-5-6(4-14)17-9(8(5)15)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)
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1.60E+6n/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
Thymidine kinase


(Rattus norvegicus)
BDBM50028592
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
Show InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)
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2.10E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
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=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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>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)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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n/an/an/an/a 31n/an/an/an/a



UMR 176 CNRS/Institut Curie

Curated by ChEMBL


Assay Description
Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.


J Med Chem 43: 1927-39 (2000)


Article DOI: 10.1021/jm991125l
BindingDB Entry DOI: 10.7270/Q2WS8VFT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
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n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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/a 3.12E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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n/an/an/an/a 88n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50100408
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-octyloxy-te...)
Show SMILES CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
Show InChI InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-10-24-15-14(22)12(11-21)25-16(15)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H2,18,19,23)
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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...)
BDBM50100408
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-octyloxy-te...)
Show SMILES CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
Show InChI InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-10-24-15-14(22)12(11-21)25-16(15)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H2,18,19,23)
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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
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50100408
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-octyloxy-te...)
Show SMILES CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
Show InChI InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-10-24-15-14(22)12(11-21)25-16(15)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H2,18,19,23)
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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
Serum albumin


(Homo sapiens (Human))
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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n/an/an/a 0.440n/an/an/an/an/a



Mercer University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis


Bioorg Med Chem Lett 25: 3168-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.099
BindingDB Entry DOI: 10.7270/Q21N82W0
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50100408
PNG
(4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-octyloxy-te...)
Show SMILES CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
Show InChI InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-10-24-15-14(22)12(11-21)25-16(15)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H2,18,19,23)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
The compound was tested for its binding affinity against Nicotinic acetylcholine receptor in synaptic membrane fractions from rat cerebral cortices.


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
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)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31914
PNG
(4-amino-1-[(2R,3R,4S,5R)-3, 4-dihydroxy-5-(hydroxy...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
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n/an/an/a 2.02E+6n/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)