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BDBM50444580 CHEMBL3099714

SMILES: OCCNc1cc(nc(c1)C(F)(F)F)-c1n[nH]c2cnccc12

InChI Key: InChIKey=CNTAIQDCYAEVFL-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50444580   
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
DNA ligase


(Staphylococcus aureus)
BDBM50444580
PNG
(CHEMBL3099714)
Show SMILES OCCNc1cc(nc(c1)C(F)(F)F)-c1n[nH]c2cnccc12
Show InChI InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)