Ligand profile

ZINC240333519

Virtual-screening candidate from ZINC.

Bound to: KP13_03284 — Endonuclease 8 bifunctional protein

Via homolog UniProt P42371 Formula C₁₂H₁₄F₃N₅
Tanimoto 0.52
Mol. weight 285.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC240333519
UniProt (similar protein)
P42371
Tanimoto
0.524
Target protein
KP13_03284

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.27 Da
LogP (Crippen) 3.12
H-bond donors 2
H-bond acceptors 4
TPSA 66.49 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.58
Formula C₁₂H₁₄F₃N₅

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 66.5
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1nc(NC2CCCCC2)c2nc[nH]c2n1
InChI 
InChI=1S/C12H14F3N5/c13-12(14,15)11-19-9-8(16-6-17-9)10(20-11)18-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,16,17,18,19,20)
InChIKey 
FDWXFLBYFDRMQL-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
KBN
Homolog
P42371

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_03284.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)