Ligand profile

ZINC58157306

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P04995 Formula C₁₆H₁₃ClF₃NO₅S
Tanimoto 0.56
Mol. weight 423.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC58157306
UniProt (similar protein)
P04995
Tanimoto
0.561
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.80 Da
LogP (Crippen) 3.95
H-bond donors 1
H-bond acceptors 5
TPSA 81.70 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.19
Formula C₁₆H₁₃ClF₃NO₅S

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 81.7
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.8
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 81.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cc(OC)ccc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChI 
InChI=1S/C16H13ClF3NO5S/c1-25-10-4-6-13(11(8-10)15(22)26-2)21-27(23,24)14-7-9(16(18,19)20)3-5-12(14)17/h3-8,21H,1-2H3
InChIKey 
OTMVJKRNRSHIGU-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)