Ligand profile

ZINC670452464

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₈H₂₆N₄O₂
Tanimoto 0.59
Mol. weight 330.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC670452464
UniProt (similar protein)
P28720
Tanimoto
0.590
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.43 Da
LogP (Crippen) 2.10
H-bond donors 2
H-bond acceptors 4
TPSA 70.25 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.56
Formula C₁₈H₂₆N₄O₂

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 70.2
  • −1 ≤ LogP ≤ 5 2.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 2.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2ccc(C(=O)NCCCCCN3CCOCC3)cc2[nH]1
InChI 
InChI=1S/C18H26N4O2/c1-14-20-16-6-5-15(13-17(16)21-14)18(23)19-7-3-2-4-8-22-9-11-24-12-10-22/h5-6,13H,2-4,7-12H2,1H3,(H,19,23)(H,20,21)
InChIKey 
LMJYIILXUAYGCJ-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
6N1
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)