Ligand profile

ZINC22581216

Virtual-screening candidate from ZINC.

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog UniProt O31751 Formula C₂₂H₃₂N₂O₂
Tanimoto 0.56
Mol. weight 356.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22581216
UniProt (similar protein)
O31751
Tanimoto
0.564
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.51 Da
LogP (Crippen) 3.79
H-bond donors 0
H-bond acceptors 4
TPSA 24.94 Ų
Rotatable bonds 13
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.45
Formula C₂₂H₃₂N₂O₂

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 24.9
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 24.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CCOc1ccccc1)CCN(CC)CCOc1ccccc1
InChI 
InChI=1S/C22H32N2O2/c1-3-23(17-19-25-21-11-7-5-8-12-21)15-16-24(4-2)18-20-26-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKey 
BBGLIPLEMLVXGZ-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
53Q
Homolog
O31751

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_2378.

PDB 4

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

Ligand PDB entry

ChEMBL 17

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)