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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 250.2
BDBM111580
Wt: 250.2
BDBM111582
Wt: 250.2
BDBM111585
Wt: 250.2
BDBM50007033
Wt: 250.2
BDBM50007030

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   
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
Cytidine deaminase


(Homo sapiens (Human))
BDBM50007030
PNG
(CHEMBL3237548)
Show SMILES OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N1CC[C@@H](O)NC1=O |r|
Show InChI InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5-,6-,7-,8-/m1/s1
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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation


J Med Chem 57: 2582-8 (2014)


Article DOI: 10.1021/jm401856k
BindingDB Entry DOI: 10.7270/Q2NK3GJG
More data for this
Ligand-Target Pair
Cytidine deaminase


(Homo sapiens (Human))
BDBM111585
PNG
(US8618075, 3a)
Show SMILES OC[C@H]1OC([C@H](F)[C@@H]1O)N1CC[C@@H](O)NC1=O |r|
Show InChI InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5-,6-,7-,8?/m1/s1
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US Patent
n/an/a 400n/an/an/an/a7.4n/a



Eisai Inc.

US Patent


Assay Description
The procedure to determine CDA enzymatic activity is based on published methodologies (for example, Cacciamani, T. et al., Arch. Biochem. Biophys. 19...


US Patent US8618075 (2013)


BindingDB Entry DOI: 10.7270/Q20000RG
More data for this
Ligand-Target Pair
Cytidine deaminase


(Homo sapiens (Human))
BDBM111582
PNG
(US8618075, 3)
Show SMILES OC[C@H]1OC([C@H](F)[C@@H]1O)N1CCC(O)NC1=O |r|
Show InChI InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5?,6-,7-,8?/m1/s1
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US Patent
n/an/a 2.00E+3n/an/an/an/a7.4n/a



Eisai Inc.

US Patent


Assay Description
The procedure to determine CDA enzymatic activity is based on published methodologies (for example, Cacciamani, T. et al., Arch. Biochem. Biophys. 19...


US Patent US8618075 (2013)


BindingDB Entry DOI: 10.7270/Q20000RG
More data for this
Ligand-Target Pair
Cytidine deaminase


(Homo sapiens (Human))
BDBM111580
PNG
(US8618075, 3b)
Show SMILES OC[C@H]1OC([C@H](F)[C@@H]1O)N1CC[C@H](O)NC1=O |r|
Show InChI InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5+,6-,7-,8?/m1/s1
PDB
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US Patent
n/an/a 4.00E+3n/an/an/an/a7.4n/a



Eisai Inc.

US Patent


Assay Description
The procedure to determine CDA enzymatic activity is based on published methodologies (for example, Cacciamani, T. et al., Arch. Biochem. Biophys. 19...


US Patent US8618075 (2013)


BindingDB Entry DOI: 10.7270/Q20000RG
More data for this
Ligand-Target Pair
Cytidine deaminase


(Homo sapiens (Human))
BDBM50007033
PNG
(CHEMBL3237551)
Show SMILES OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N1CC[C@H](O)NC1=O |r|
Show InChI InChI=1S/C9H15FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h4-8,13-15H,1-3H2,(H,11,16)/t4-,5+,6-,7-,8-/m1/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation


J Med Chem 57: 2582-8 (2014)


Article DOI: 10.1021/jm401856k
BindingDB Entry DOI: 10.7270/Q2NK3GJG
More data for this
Ligand-Target Pair