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PDB code 4N1U

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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
MutT homolog 1 protein (MTH1)

  (155/155 = 100%)
(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)

  (155/155 = 100%)
(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)

  (155/155 = 100%)
(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 S.r.l.

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)
MutT homolog 1 protein (MTH1)

  (155/155 = 100%)
(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)

Search BindingMOAD for More Affinity Data:

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