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BDBM1 BDBM233149::thymidine

SMILES: CN(C)N\N=C1\N=CN=C1C(N)=O

InChI Key: InChIKey=OMJKFYKNWZZKTK-UXBLZVDNSA-N

Data: 15 KI  7 IC50  4 ITC

PDB links: 44 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 1   
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))
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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PubMed
1.70n/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)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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21.3n/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))
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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23.4n/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
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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200n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase


J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.00E+3n/an/an/an/an/an/an/an/a



Istituto di Genetica Biochimica ed Evoluzionistica

Curated by ChEMBL


Assay Description
Inhibition of HSV-1 thymidine kinase


J Med Chem 35: 4214-20 (1992)


Article DOI: 10.1021/jm00100a029
BindingDB Entry DOI: 10.7270/Q2J67HJP
More data for this
Ligand-Target Pair
Glucose 6-phosphate dehydrogenase (G6PD)


(Homo sapiens (Human))
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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1.54E+4n/a 2.10E+4n/an/an/an/an/an/a



Ataturk University



Assay Description
Ketotifen, dacarbazine, thiocolchicoside, meloxicam, methotrexate, furosemide, olanzapine, methylprednizolone acetate, paricalcitol, ritodrine hydroc...


J Enzyme Inhib Med Chem 25: 871-5 (2010)


Article DOI: 10.3109/14756360903489581
BindingDB Entry DOI: 10.7270/Q24M93D3
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.70E+4n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Bioorg Med Chem 16: 6075-85 (2008)


Article DOI: 10.1016/j.bmc.2008.04.045
BindingDB Entry DOI: 10.7270/Q2BR8RZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)


J Med Chem 46: 3811-21 (2003)


Article DOI: 10.1021/jm021108n
BindingDB Entry DOI: 10.7270/Q2MS3TGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.70E+4n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase


J Med Chem 48: 2457-68 (2005)


Article DOI: 10.1021/jm0492296
BindingDB Entry DOI: 10.7270/Q27P905B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay


J Med Chem 47: 6187-94 (2004)


Article DOI: 10.1021/jm040847w
BindingDB Entry DOI: 10.7270/Q24M95B1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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1.80E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human TMPK by coupled spectrophotometric assay


J Med Chem 47: 6187-94 (2004)


Article DOI: 10.1021/jm040847w
BindingDB Entry DOI: 10.7270/Q24M95B1
More data for this
Ligand-Target Pair
Thymidylate kinase


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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1.80E+5n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of human TMPK


Bioorg Med Chem 16: 6075-85 (2008)


Article DOI: 10.1016/j.bmc.2008.04.045
BindingDB Entry DOI: 10.7270/Q2BR8RZ0
More data for this
Ligand-Target Pair
Thymidine kinase


(Staphylococcus aureus)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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2.57E+5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus CCM 885 recombinant thymidine kinase


Antimicrob Agents Chemother 51: 2726-32 (2007)


Article DOI: 10.1128/AAC.00081-07
BindingDB Entry DOI: 10.7270/Q2CF9PVD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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7.15E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a 26n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibitory activity (50 uM) against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with gancicclovir


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a 1.80E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylation


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a 16n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibitory activity (50 uM) against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with BVAraU


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidine kinase


(Macacine herpesvirus 1)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a 4.10E+3n/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation


Antimicrob Agents Chemother 51: 2028-34 (2007)


Article DOI: 10.1128/AAC.01284-06
BindingDB Entry DOI: 10.7270/Q2RN38R9
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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n/an/a>5.00E+5n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibitory concentration against HSV-1 TK (A167Y) catalyzed [3H]-GCV phosphorylation


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 1
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Thymidine Kinase

(Human herpesvirus 1)
BDBM1
JPEG
(BDBM233149 | thymidine)
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-7.2212.0-19.15.287.525



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase

(Human herpesvirus 1)
BDBM1
JPEG
(BDBM233149 | thymidine)
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-7.1210.2-17.5n/a7.520



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase

(Human herpesvirus 1)
BDBM1
JPEG
(BDBM233149 | thymidine)
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PC sid
PDB
-7.028.81-15.8n/a7.515



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase

(Human herpesvirus 1)
BDBM1
JPEG
(BDBM233149 | thymidine)
GoogleScholar
PDB
CHEBI
MMDB
PC cid
PC sid
PDB
-7.126.49-13.6n/a7.510



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)