Ligand profile

ZINC13320435

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P04995 Formula C₁₆H₁₄ClF₃N₂O₂
Tanimoto 0.54
Mol. weight 358.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13320435
UniProt (similar protein)
P04995
Tanimoto
0.536
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.75 Da
LogP (Crippen) 4.69
H-bond donors 2
H-bond acceptors 2
TPSA 50.36 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.19
Formula C₁₆H₁₄ClF₃N₂O₂

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 50.4
  • −1 ≤ LogP ≤ 5 4.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.7
  • LogP ≤ 5 4.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChI 
InChI=1S/C16H14ClF3N2O2/c1-24-12-5-2-10(3-6-12)9-21-15(23)22-14-8-11(16(18,19)20)4-7-13(14)17/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKey 
YTLPMKHKAOBWLR-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
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)