Ligand profile

ZINC85480140

Virtual-screening candidate from ZINC.

Bound to: VK055_3474 — hypothetical protein

Via homolog UniProt Q981D4 Formula C₂₁H₃₈O₆
Tanimoto 0.76
Mol. weight 386.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85480140
UniProt (similar protein)
Q981D4
Tanimoto
0.758
Target protein
VK055_3474

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.53 Da
LogP (Crippen) 4.73
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.86
Formula C₂₁H₃₈O₆

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 78.9
  • −1 ≤ LogP ≤ 5 4.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.5
  • LogP ≤ 5 4.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(C)=O
InChI 
InChI=1S/C21H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24)26-17-20(27-19(3)23)16-25-18(2)22/h20H,4-17H2,1-3H3/t20-/m1/s1
InChIKey 
WPZADTFNTUIQLK-HXUWFJFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
TGL
Homolog
Q981D4

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_3474.

PDB 2

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)