Ligand profile

ZINC6145620

Virtual-screening candidate from ZINC.

Bound to: VK055_5051 — exonuclease I, 3' -- 5' specific deoxyribophosphodiesterase

Via homolog UniProt P04995 Formula C₁₅H₁₂ClF₃N₂O₂
Tanimoto 0.50
Mol. weight 344.72 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6145620
UniProt (similar protein)
P04995
Tanimoto
0.500
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.72 Da
LogP (Crippen) 4.52
H-bond donors 2
H-bond acceptors 4
TPSA 53.85 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.13
Formula C₁₅H₁₂ClF₃N₂O₂

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 53.9
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.7
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 53.9
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(O)c(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)c1
InChI 
InChI=1S/C15H12ClF3N2O2/c1-23-11-3-5-14(22)9(6-11)8-20-21-13-7-10(15(17,18)19)2-4-12(13)16/h2-8,21-22H,1H3/b20-8+
InChIKey 
UZETUPWBRTXHOC-DNTJNYDQSA-N

Provenance

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

Method
LigQ nearest_k
Query
CF1
Homolog
P04995

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5051.

PDB 2

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)