Ligand profile

OQN

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog PDB 6yh3 UniProt P28720 Formula C₁₈H₁₈N₆O
Mol. weight 334.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OQN
PDB
6yh3
UniProt (similar protein)
P28720
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.38 Da
LogP (Crippen) 2.21
H-bond donors 4
H-bond acceptors 5
TPSA 112.48 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.17
Formula C₁₈H₁₈N₆O

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 112.5
  • −1 ≤ LogP ≤ 5 2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 2.21
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 112.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1[nH]c2c(n1)cc3c(c2CCc4ccccc4)N=C(NC3=O)N
InChI 
InChI=1S/C18H18N6O/c1-20-18-21-13-9-12-14(22-17(19)24-16(12)25)11(15(13)23-18)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)
InChIKey 
WJCDAOMLVZDAIC-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
PDB
Binding sites
PF01702

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 60

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 50

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

Compound Similarity (Tanimoto)