Ligand profile

ZINC3219369

Virtual-screening candidate from ZINC.

Bound to: VK055_4164 — lysine--tRNA ligase

Via homolog UniProt Q8IDJ8 Formula C₁₉H₂₁NO₅
Tanimoto 0.73
Mol. weight 343.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3219369
UniProt (similar protein)
Q8IDJ8
Tanimoto
0.735
Target protein
VK055_4164

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.38 Da
LogP (Crippen) 2.65
H-bond donors 1
H-bond acceptors 5
TPSA 85.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.42
Formula C₁₉H₂₁NO₅

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 85.6
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.4
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC1CCCCC1
InChI 
InChI=1S/C19H21NO5/c21-15-10-17(25-16-9-5-4-8-14(15)16)19(23)24-12-18(22)20-11-13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11-12H2,(H,20,22)
InChIKey 
VHDIRJLLVRCTCM-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
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)