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BDBM50152124 CHEMBL3782004

SMILES: Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl

InChI Key: InChIKey=PNMYJIOQIAEYQL-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

PDB links: 5 PDB IDs match 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 5 hits for monomerid = 50152124   
Target/Host
(Institution)
LigandTarget/Host
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
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reade...


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/an/an/a 126n/an/an/an/a



Sprint Bioscience AB

Curated by ChEMBL


Assay Description
Binding affinity to MTH1 in human K562 cells assessed as concentration required to achieve half of the maximal stabilization of protein at 54 degC af...


J Med Chem 61: 2533-2551 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in presence of dGTP and inorganic pyrophosphatase incubated for 15 mins ...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)