Ligand profile

ZINC4411080

Virtual-screening candidate from ZINC.

Bound to: VK055_5134 — alpha/beta hydrolase family protein

Via homolog UniProt P82597 Formula C₂₁H₄₂O₅
Tanimoto 0.88
Mol. weight 374.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4411080
UniProt (similar protein)
P82597
Tanimoto
0.875
Target protein
VK055_5134

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.56 Da
LogP (Crippen) 4.12
H-bond donors 3
H-bond acceptors 5
TPSA 86.99 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.95
Formula C₂₁H₄₂O₅

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 87.0
  • −1 ≤ LogP ≤ 5 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.6
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC[C@H](O)CO
InChI 
InChI=1S/C21H42O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h19-20,22-24H,2-18H2,1H3/t19-,20+/m0/s1
InChIKey 
RVNAQNUKCZKJCP-VQTJNVASSA-N

Provenance

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

Method
LigQ nearest_k
Query
1QW
Homolog
P82597

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_5134.

PDB 5

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)