Ligand profile

ZINC20739021

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P04995 Formula C₁₈H₁₄ClF₃N₂O₂
Tanimoto 0.52
Mol. weight 382.77 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20739021
UniProt (similar protein)
P04995
Tanimoto
0.517
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.77 Da
LogP (Crippen) 4.96
H-bond donors 1
H-bond acceptors 3
TPSA 43.26 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.17
Formula C₁₈H₁₄ClF₃N₂O₂

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 43.3
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.8
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(ccn2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChI 
InChI=1S/C18H14ClF3N2O2/c1-26-13-3-5-16-11(8-13)6-7-24(16)10-17(25)23-15-9-12(18(20,21)22)2-4-14(15)19/h2-9H,10H2,1H3,(H,23,25)
InChIKey 
CQFMYBCKAYNBBJ-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)