Ligand profile

ZINC426388111

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₄H₁₅N₃O
Tanimoto 0.60
Mol. weight 241.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC426388111
UniProt (similar protein)
P28720
Tanimoto
0.600
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.29 Da
LogP (Crippen) 2.41
H-bond donors 0
H-bond acceptors 4
TPSA 46.09 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.21
Formula C₁₄H₁₅N₃O

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 46.1
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1ccc(-c2ccc(N(C)C)nc2)nc1
InChI 
InChI=1S/C14H15N3O/c1-10(18)11-4-6-13(15-8-11)12-5-7-14(16-9-12)17(2)3/h4-9H,1-3H3
InChIKey 
DTIOKPMMPKHTIY-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
46L
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)