Ligand profile

ZINC1690792

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O31751 Formula C₁₉H₂₃NO₂
Tanimoto 0.68
Mol. weight 297.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1690792
UniProt (similar protein)
O31751
Tanimoto
0.683
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.40 Da
LogP (Crippen) 3.64
H-bond donors 0
H-bond acceptors 3
TPSA 29.54 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.32
Formula C₁₉H₂₃NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.4
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCOc1ccc(C(=O)c2ccccc2)cc1
InChI 
InChI=1S/C19H23NO2/c1-3-20(4-2)14-15-22-18-12-10-17(11-13-18)19(21)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3
InChIKey 
GSTOOYJSPRJGDO-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)