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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 344.4
BDBM50236118

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

Found 8 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
dCTP pyrophosphatase 1


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 20n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
Uridine diphosphate glucose pyrophosphatase


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
Inosine triphosphate pyrophosphatase


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
ADP-sugar pyrophosphatase


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged NUDT5 expressed in bacterial expression system in presence of ADP after 1 hr by malachite green reagent based assay


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 using dGTP as substrate after 1 hr by malachite green reagent based assay


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
Nucleotide triphosphate diphosphatase NUDT15


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged NUDT15 expressed in bacterial expression system after 1 hr by malachite green reagent based assay


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
ADP-ribose pyrophosphatase, mitochondrial


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair
Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]


(Homo sapiens (Human))
BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand


J Med Chem 60: 2148-2154 (2017)

More data for this
Ligand-Target Pair