Ligand profile

ZINC37095369

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₁H₁₆N₂O₂
Tanimoto 0.58
Mol. weight 208.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37095369
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 208.26 Da
LogP (Crippen) 2.02
H-bond donors 1
H-bond acceptors 3
TPSA 53.43 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₆N₂O₂

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 53.4
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 53.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN(CC)c1ccc(C(=O)O)cn1
InChI 
InChI=1S/C11H16N2O2/c1-3-7-13(4-2)10-6-5-9(8-12-10)11(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKey 
BODZUNAZEAVNQF-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)