Ligand profile

ZINC4084279

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₁₄H₉F₃N₄
Tanimoto 1.00
Mol. weight 290.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4084279
UniProt (similar protein)
P24666
Tanimoto
1.000
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.25 Da
LogP (Crippen) 2.92
H-bond donors 1
H-bond acceptors 4
TPSA 54.56 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₄H₉F₃N₄

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 54.6
  • −1 ≤ LogP ≤ 5 2.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.2
  • LogP ≤ 5 2.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1
InChI 
InChI=1S/C14H9F3N4/c15-14(16,17)9-5-7-10(8-6-9)21-13(18)11-3-1-2-4-12(11)19-20-21/h1-8,18H
InChIKey 
IAAPPSQBDFGSAL-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
CHEMBL527307
Homolog
P24666

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_5016.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)