Ligand profile

CHEMBL5566600

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0098 — ribosomal RNA small subunit methyltransferase F

Via homolog UniProt Q9H649 Formula C₁₅H₁₂N₄O₂S
Mol. weight 312.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5566600
UniProt (similar protein)
Q9H649
Target protein
VK055_0098

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.35 Da
LogP (Crippen) 2.34
H-bond donors 2
H-bond acceptors 6
TPSA 88.00 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₅H₁₂N₄O₂S

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 88.0
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 88.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc(CO)cs1)c1cccc(-c2ccccn2)n1
InChI 
InChI=1S/C15H12N4O2S/c20-8-10-9-22-15(17-10)19-14(21)13-6-3-5-12(18-13)11-4-1-2-7-16-11/h1-7,9,20H,8H2,(H,17,19,21)
InChIKey 
IMXLMLARWDAXGV-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)