Ligand profile

ZINC313232

Virtual-screening candidate from ZINC.

Bound to: VK055_0424 — NMT1/THI5 like family protein

Via homolog UniProt Q187U0 Formula C₁₃H₁₃N₄S⁺
Tanimoto 0.55
Mol. weight 257.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC313232
UniProt (similar protein)
Q187U0
Tanimoto
0.549
Target protein
VK055_0424

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.34 Da
LogP (Crippen) 1.92
H-bond donors 1
H-bond acceptors 4
TPSA 55.68 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.15
Formula C₁₃H₁₃N₄S⁺

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 55.7
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.3
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 55.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(C[n+]2csc3ccccc32)c(N)n1
InChI 
InChI=1S/C13H13N4S/c1-9-15-6-10(13(14)16-9)7-17-8-18-12-5-3-2-4-11(12)17/h2-6,8H,7H2,1H3,(H2,14,15,16)/q+1
InChIKey 
QYMKOMDTMVTGSO-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
VIB
Homolog
Q187U0

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_0424.

PDB 1

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

Ligand PDB entry

ZINC 28

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

Compound Similarity (Tanimoto)