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BDBM50157840 1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione (1)::1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione::CHEMBL361546

SMILES: On1c(=O)n(CC2COc3ccccc3O2)c2ccsc2c1=O

InChI Key: InChIKey=MXQGCMQXTPTJJT-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50157840   
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
Flap endonuclease 1 (hFEN1-336Δ)


(Homo sapiens (Human))
BDBM50157840
PNG
(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-...)
Show SMILES On1c(=O)n(CC2COc3ccccc3O2)c2ccsc2c1=O
Show InChI InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2
PDB

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 46.4n/an/an/an/an/an/a



University of Sheffield



Assay Description
Reaction mixtures containing twelve different concentrations of FAM-labeled DF1 (Supplementary Fig. 5a) substrate were prepared in reaction buffer (R...


Nat Chem Biol 12: 815-21 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Flap endonuclease 1


(Homo sapiens)
BDBM50157840
PNG
(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-...)
Show SMILES On1c(=O)n(CC2COc3ccccc3O2)c2ccsc2c1=O
Show InChI InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 0.0110n/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Flap endonuclease-1


Bioorg Med Chem Lett 15: 277-81 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA excision repair protein ERCC-5


(Homo sapiens)
BDBM50157840
PNG
(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-...)
Show SMILES On1c(=O)n(CC2COc3ccccc3O2)c2ccsc2c1=O
Show InChI InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 0.292n/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against the xeroderma pigmentosum G


Bioorg Med Chem Lett 15: 277-81 (2004)

More data for this
Ligand-Target Pair