Ligand profile

ZINC96034425

Virtual-screening candidate from ZINC.

Bound to: KP13_03284 — Endonuclease 8 bifunctional protein

Via homolog UniProt P42371 Formula C₇H₅F₃N₄O
Tanimoto 0.59
Mol. weight 218.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96034425
UniProt (similar protein)
P42371
Tanimoto
0.595
Target protein
KP13_03284

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.14 Da
LogP (Crippen) 1.38
H-bond donors 1
H-bond acceptors 4
TPSA 63.69 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.29
Formula C₇H₅F₃N₄O

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 63.7
  • −1 ≤ LogP ≤ 5 1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.1
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc(C(F)(F)F)nc2[nH]cnc12
InChI 
InChI=1S/C7H5F3N4O/c1-15-5-3-4(12-2-11-3)13-6(14-5)7(8,9)10/h2H,1H3,(H,11,12,13,14)
InChIKey 
HAFCXFJTDJLCHB-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)