Ligand profile

X90

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

Bound to: VK055_2882 — aidB

Via homolog PDB 6lq7 UniProt Q3L887 Formula C₁₇H₃₄O₂
Mol. weight 270.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
X90
PDB
6lq7
UniProt (similar protein)
Q3L887
Target protein
VK055_2882

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.46 Da
LogP (Crippen) 5.94
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.94
Formula C₁₇H₃₄O₂

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 5.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 270.5
  • LogP ≤ 5 5.94
  • 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 
CCCCCCCCCCCCCCCCC(=O)O
InChI 
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKey 
KEMQGTRYUADPNZ-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
PF00441' 'PF02770

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_2882.

PDB 14

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)