Ligand profile

ZINC8700292

Virtual-screening candidate from ZINC.

Bound to: VK055_5105 — tonB-dependent siderophore receptor family protein

Via homolog UniProt P75780 Formula C₁₁H₂₀O₆
Tanimoto 0.61
Mol. weight 248.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8700292
UniProt (similar protein)
P75780
Tanimoto
0.605
Target protein
VK055_5105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.28 Da
LogP (Crippen) -1.23
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.82
Formula C₁₁H₂₀O₆

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 99.4
  • −1 ≤ LogP ≤ 5 -1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 -1.23
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C11H20O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h2,7-15H,1,3-6H2/t7-,8-,9+,10-,11+/m1/s1
InChIKey 
NIFLCEUASFWSRL-NZFPMDFQSA-N

Provenance

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

Method
LigQ nearest_k
Query
BOG
Homolog
P75780

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_5105.

PDB 14

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)