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BDBM50190543 1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione::1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione::CHEMBL377582

SMILES: O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O

InChI Key: InChIKey=TUZNCXRMWDUVNX-RSLKFJISNA-N

Data: 6 KI

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 6 hits for monomerid = 50190543   
Target
(Institution)
LigandTarget
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
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
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KEGG

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Article
PubMed
200n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
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KEGG

UniProtKB/TrEMBL

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Article
PubMed
200n/an/an/an/an/an/an/an/a



University of Wales Cardiff

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


Eur J Med Chem 44: 678-88 (2009)

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


(Homo sapiens (Human))
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
PDB
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SMPDB pathway
KEGG

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Article
PubMed
4.60E+4n/an/an/an/an/an/an/an/a



Instituto de Parasitolog£a y Biomedicina L£pez-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase using dUTP as substrate by spectrophotometric analysis


Eur J Med Chem 46: 3309-14 (2011)

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


(Homo sapiens (Human))
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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MMDB
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PC sid
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AffyNet 
Article
PubMed
4.60E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis


Bioorg Med Chem 21: 5876-85 (2013)

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


(Homo sapiens (Human))
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
PDB
MMDB

SMPDB pathway
KEGG

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antibodypedia
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Article
PubMed
4.60E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dUTPase


J Med Chem 49: 4183-95 (2006)

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


(Homo sapiens (Human))
BDBM50190543
PNG
(1-((2R,4S,5R)-4-hydroxy-5-((tritylamino)methyl)-te...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
4.60E+4n/an/an/an/an/an/an/an/a



University of Wales Cardiff

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase


Eur J Med Chem 44: 678-88 (2009)

More data for this
Ligand-Target Pair