Ligand profile

CHEMBL5565987

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0098 — ribosomal RNA small subunit methyltransferase F

Via homolog UniProt Q9H649 Formula C₁₄H₉N₅O₃S
Mol. weight 327.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5565987
UniProt (similar protein)
Q9H649
Target protein
VK055_0098

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.33 Da
LogP (Crippen) 2.76
H-bond donors 1
H-bond acceptors 7
TPSA 110.91 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₄H₉N₅O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 110.9
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.3
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 110.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc(-c2ccccn2)n1
InChI 
InChI=1S/C14H9N5O3S/c20-13(18-14-16-8-12(23-14)19(21)22)11-6-3-5-10(17-11)9-4-1-2-7-15-9/h1-8H,(H,16,18,20)
InChIKey 
UQIHIFJLHVPGPK-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF01189

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 3

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)