Ligand profile

VCA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2710 — blc outer membrane lipoprotein

Via homolog PDB 2aco UniProt P0A901 Formula C₁₈H₃₄O₂
Mol. weight 282.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VCA
PDB
2aco
UniProt (similar protein)
P0A901
Target protein
VK055_2710

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.47 Da
LogP (Crippen) 6.11
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.83
Formula C₁₈H₃₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 37.3
  • −1 ≤ LogP ≤ 5 6.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 282.5
  • LogP ≤ 5 6.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC=CCCCCCCCCCC(=O)O
InChI 
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)
InChIKey 
UWHZIFQPPBDJPM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF08212

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_2710.

PDB 4

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)