Ligand profile

ZINC4245368

Virtual-screening candidate from ZINC.

Bound to: VK055_4279 — hypothetical protein

Via homolog UniProt Q94696 Formula C₁₂H₉N₃S
Tanimoto 0.70
Mol. weight 227.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4245368
UniProt (similar protein)
Q94696
Tanimoto
0.703
Target protein
VK055_4279

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.29 Da
LogP (Crippen) 2.94
H-bond donors 1
H-bond acceptors 4
TPSA 51.80 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₉N₃S

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 51.8
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc2nc(-c3cccnc3)sc2c1
InChI 
InChI=1S/C12H9N3S/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8/h1-7H,13H2
InChIKey 
GSUVLWZDJXEVEG-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
CHEMBL1326967
Homolog
Q94696

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_4279.

PDB 8

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

Ligand PDB entry

ChEMBL 6

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)