Ligand profile

ZINC34347588

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₁H₁₄N₂O₂
Tanimoto 0.59
Mol. weight 206.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34347588
UniProt (similar protein)
P28720
Tanimoto
0.588
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.25 Da
LogP (Crippen) 0.55
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.27
Formula C₁₁H₁₄N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)CNC(=O)c1ccccc1
InChI 
InChI=1S/C11H14N2O2/c1-2-12-10(14)8-13-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)(H,13,15)
InChIKey 
GNKRFJWVQAERPF-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
OQH
Homolog
P28720

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02055.

PDB 61

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

Ligand PDB entry

ChEMBL 5

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)