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PDB code 3ARA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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))
BDBM50386636
PNG
(CHEMBL1234349)
Show SMILES OC([C@H]1CCCN1S(=O)(=O)CCCn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/s2
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Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Taiho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase using [5-3H]dUTP as substrate 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))
BDBM50386636
PNG
(CHEMBL1234349)
Show SMILES OC([C@H]1CCCN1S(=O)(=O)CCCn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/s2
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antibodypedia
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AffyNet 
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PDB
Article
PubMed
n/an/a 320n/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))
BDBM5223
PNG
(US8530490, 130)
Show SMILES OC(C1CCCN1S(=O)(=O)CCCn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1 |@:1|
Show InChI InChI=1/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)
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antibodypedia
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US Patent
n/an/a 480n/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)

Search BindingMOAD for More Affinity Data:

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