Ligand profile

ZINC100311035

Virtual-screening candidate from ZINC.

Bound to: VK055_3880 — octaprenyl-diphosphate synthase

Via homolog UniProt Q964Q8 Formula C₁₅H₃₃NO₂
Tanimoto 0.52
Mol. weight 259.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100311035
UniProt (similar protein)
Q964Q8
Tanimoto
0.515
Target protein
VK055_3880

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.43 Da
LogP (Crippen) 2.85
H-bond donors 3
H-bond acceptors 3
TPSA 52.49 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₁₅H₃₃NO₂

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 52.5
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.4
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 52.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCNC[C@@H](O)CO
InChI 
InChI=1S/C15H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15(18)14-17/h15-18H,2-14H2,1H3/t15-/m1/s1
InChIKey 
VWGWFMQZURGKKK-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL260601
Homolog
Q964Q8

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_3880.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)