Ligand profile

ZINC3126915

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₂H₁₃NO₄
Tanimoto 0.59
Mol. weight 235.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3126915
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 235.24 Da
LogP (Crippen) 0.85
H-bond donors 2
H-bond acceptors 3
TPSA 83.47 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.25
Formula C₁₂H₁₃NO₄

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 83.5
  • −1 ≤ LogP ≤ 5 0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.2
  • LogP ≤ 5 0.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)NCC(=O)c1ccccc1
InChI 
InChI=1S/C12H13NO4/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(16)17/h1-5H,6-8H2,(H,13,15)(H,16,17)
InChIKey 
DCAKUOVISGPERC-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)