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BDBM50255615 CHEMBL4061204

SMILES: C1CC(N(C1)c1ccnc2[nH]ccc12)c1ccccc1

InChI Key: InChIKey=GUMMAYIOLPYJKE-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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 2 hits for monomerid = 50255615   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
7,8-dihydro-8-oxoguanine triphosphatase


(Homo sapiens (Human))
BDBM50255615
PNG
(CHEMBL4061204)
Show SMILES C1CC(N(C1)c1ccnc2[nH]ccc12)c1ccccc1
Show InChI InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 63n/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)


Article DOI: 10.1021/acs.jmedchem.7b01884
BindingDB Entry DOI: 10.7270/Q25D8V9Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50255615
PNG
(CHEMBL4061204)
Show SMILES C1CC(N(C1)c1ccnc2[nH]ccc12)c1ccccc1
Show InChI InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

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



Sprint Bioscience AB

Curated by ChEMBL


Assay Description
Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPil...


J Med Chem 61: 2533-2551 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01884
BindingDB Entry DOI: 10.7270/Q25D8V9Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)