Ligand profile

ZINC252550334

Virtual-screening candidate from ZINC.

Bound to: KP13_03284 — Endonuclease 8 bifunctional protein

Via homolog UniProt P42371 Formula C₁₁H₁₄F₃N₅
Tanimoto 0.52
Mol. weight 273.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC252550334
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 273.26 Da
LogP (Crippen) 2.97
H-bond donors 2
H-bond acceptors 4
TPSA 66.49 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.55
Formula C₁₁H₁₄F₃N₅

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 2.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.3
  • LogP ≤ 5 2.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(CC)Nc1nc(C(F)(F)F)nc2[nH]cnc12
InChI 
InChI=1S/C11H14F3N5/c1-3-6(4-2)17-9-7-8(16-5-15-7)18-10(19-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H2,15,16,17,18,19)
InChIKey 
SJMQOMHAOBTESR-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)