Ligand profile

ZINC1140239

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P04995 Formula C₁₇H₁₅ClF₃NO₂
Tanimoto 0.54
Mol. weight 357.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1140239
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 357.76 Da
LogP (Crippen) 4.94
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.24
Formula C₁₇H₁₅ClF₃NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.8
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChI 
InChI=1S/C17H15ClF3NO2/c1-24-13-6-2-11(3-7-13)4-9-16(23)22-15-10-12(17(19,20)21)5-8-14(15)18/h2-3,5-8,10H,4,9H2,1H3,(H,22,23)
InChIKey 
NRFOJHKQWOMCOM-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)