Ligand profile

ZINC85221760

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₂H₁₆N₂O₄
Tanimoto 0.61
Mol. weight 252.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85221760
UniProt (similar protein)
P28720
Tanimoto
0.611
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.27 Da
LogP (Crippen) 2.15
H-bond donors 1
H-bond acceptors 4
TPSA 79.73 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.42
Formula C₁₂H₁₆N₂O₄

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 79.7
  • −1 ≤ LogP ≤ 5 2.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.3
  • LogP ≤ 5 2.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 79.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cn1
InChI 
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14(4)9-6-5-8(7-13-9)10(15)16/h5-7H,1-4H3,(H,15,16)
InChIKey 
BTHATBXLAQILEJ-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)