Ligand profile

EWO

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03557 — DNA ligase

Via homolog PDB 6lw8 UniProt P9WNV1 Formula C₁₂H₁₂FN₃
Mol. weight 217.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EWO
PDB
6lw8
UniProt (similar protein)
P9WNV1
Target protein
KP13_03557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.25 Da
LogP (Crippen) 1.78
H-bond donors 2
H-bond acceptors 2
TPSA 40.71 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₁₂H₁₂FN₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 40.7
  • −1 ≤ LogP ≤ 5 1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 1.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 40.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1[C@@H]2c3c([nH]cn3)CCN2)F
InChI 
InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/t11-/m1/s1
InChIKey 
ORABCGATFDOVFL-LLVKDONJSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF22745

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03557.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)