Ligand profile

ZINC995229

Virtual-screening candidate from ZINC.

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog UniProt P80299 Formula C₂₂H₂₁NO
Tanimoto 1.00
Mol. weight 315.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC995229
UniProt (similar protein)
P80299
Tanimoto
1.000
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.42 Da
LogP (Crippen) 4.64
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.14
Formula C₂₂H₂₁NO

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 29.1
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.4
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChI 
InChI=1S/C22H21NO/c24-22(20-14-8-3-9-15-20)23-17-16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,23,24)
InChIKey 
NSSSSHDNQFPODZ-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
CHEMBL556303
Homolog
P80299

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_0681.

PDB 99

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

Ligand PDB entry

ChEMBL 100

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)