Ligand profile

ZINC984397

Virtual-screening candidate from ZINC.

Bound to: VK055_2863 — amino acid permease family protein

Via homolog UniProt P25376 Formula C₁₅H₉NO₃
Tanimoto 1.00
Mol. weight 251.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC984397
UniProt (similar protein)
P25376
Tanimoto
1.000
Target protein
VK055_2863

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 251.24 Da
LogP (Crippen) 2.83
H-bond donors 0
H-bond acceptors 3
TPSA 60.21 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₅H₉NO₃

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 60.2
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 251.2
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChI 
InChI=1S/C15H9NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11H
InChIKey 
PPFBVVKWYQVYKJ-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
CHEMBL1417204
Homolog
P25376

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_2863.

PDB 6

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

Ligand PDB entry

ChEMBL 14

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)