Ligand profile

ZINC231484748

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₂H₉N₅O₂
Tanimoto 0.58
Mol. weight 255.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC231484748
UniProt (similar protein)
P28720
Tanimoto
0.583
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.24 Da
LogP (Crippen) 0.26
H-bond donors 3
H-bond acceptors 5
TPSA 117.52 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₂H₉N₅O₂

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 117.5
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.2
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 117.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(-c2ccccc2)nc2[nH]c(=O)c(=O)[nH]c12
InChI 
InChI=1S/C12H9N5O2/c13-8-7-10(17-12(19)11(18)14-7)16-9(15-8)6-4-2-1-3-5-6/h1-5H,(H,14,18)(H3,13,15,16,17,19)
InChIKey 
KOOXLVZWSAEAEP-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
2YL
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)