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BDBM50370388 5IUDR::Allergan 211::Allergan-211::Dendrid::Herplex::IDOXURIDINE::IDU

SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O

InChI Key: InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N

Data: 3 KI  1 IC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50370388   
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
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
PDB
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KEGG

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PC sid
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Article
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90n/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 (Human))
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidine kinase


(Macacine herpesvirus 1)
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
UniProtKB/TrEMBL

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n/an/a 1.50E+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