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BDBM50255583 CHEMBL4096813

SMILES: CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C

InChI Key: InChIKey=RPMGXDCRCWWCRY-JTQLQIEISA-N

Data: 2 IC50

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 = 50255583   
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))
BDBM50255583
PNG
(CHEMBL4096813)
Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C
Show InChI InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...


ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50255583
PNG
(CHEMBL4096813)
Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C
Show InChI InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.800n/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)