Ligand profile

ZINC67822081

Virtual-screening candidate from ZINC.

Bound to: VK055_4164 — lysine--tRNA ligase

Via homolog UniProt Q8IDJ8 Formula C₂₀H₂₆N₂O₃
Tanimoto 0.72
Mol. weight 342.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC67822081
UniProt (similar protein)
Q8IDJ8
Tanimoto
0.717
Target protein
VK055_4164

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.44 Da
LogP (Crippen) 2.89
H-bond donors 1
H-bond acceptors 4
TPSA 62.55 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₂₀H₂₆N₂O₃

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 62.6
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 62.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CN1CCC[C@H](CNC(=O)c2cc(=O)c3ccccc3o2)C1
InChI 
InChI=1S/C20H26N2O3/c1-14(2)12-22-9-5-6-15(13-22)11-21-20(24)19-10-17(23)16-7-3-4-8-18(16)25-19/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKey 
BJGNTJRLPLECFM-OAHLLOKOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
9X0
Homolog
Q8IDJ8

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4164.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

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)