Ligand profile

ZINC12523323

Virtual-screening candidate from ZINC.

Bound to: VK055_0098 — ribosomal RNA small subunit methyltransferase F

Via homolog UniProt Q9H649 Formula C₁₄H₁₀N₄OS
Tanimoto 0.67
Mol. weight 282.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12523323
UniProt (similar protein)
Q9H649
Tanimoto
0.674
Target protein
VK055_0098

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.33 Da
LogP (Crippen) 2.85
H-bond donors 1
H-bond acceptors 5
TPSA 67.77 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₄H₁₀N₄OS

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 67.8
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc(-c2ccccn2)cs1)c1ccccn1
InChI 
InChI=1S/C14H10N4OS/c19-13(11-6-2-4-8-16-11)18-14-17-12(9-20-14)10-5-1-3-7-15-10/h1-9H,(H,17,18,19)
InChIKey 
FULUQIKIVKRMCT-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
CHEMBL5566600
Homolog
Q9H649

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_0098.

PDB 1

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

Ligand PDB entry

ChEMBL 4

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)