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PDB code 3ARN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

  (159/159 = 100%)
(Homo sapiens (Human))
BDBM101888
PNG
(CHEMBL1234485 | US8530490, 158)
Show SMILES CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Taiho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

  (159/159 = 100%)
(Homo sapiens (Human))
BDBM101888
PNG
(CHEMBL1234485 | US8530490, 158)
Show SMILES CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Taiho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

  (159/159 = 100%)
(Homo sapiens (Human))
BDBM101888
PNG
(CHEMBL1234485 | US8530490, 158)
Show SMILES CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
US Patent
n/an/a 9.48E+3n/an/an/an/an/an/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-...


US Patent US8530490 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

  (159/159 = 100%)
(Homo sapiens (Human))
BDBM101888
PNG
(CHEMBL1234485 | US8530490, 158)
Show SMILES CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 5.10E+3n/an/an/an/a



Taiho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output