Ligand profile

ZINC95495932

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P75780 Formula C₉H₁₉NO₆
Tanimoto 0.66
Mol. weight 237.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95495932
UniProt (similar protein)
P75780
Tanimoto
0.657
Target protein
VK055_5105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.25 Da
LogP (Crippen) -2.85
H-bond donors 5
H-bond acceptors 7
TPSA 125.40 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₉H₁₉NO₆

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 125.4
  • −1 ≤ LogP ≤ 5 -2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 -2.85
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 125.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C9H19NO6/c10-2-1-3-15-9-8(14)7(13)6(12)5(4-11)16-9/h5-9,11-14H,1-4,10H2/t5-,6+,7+,8-,9-/m1/s1
InChIKey 
ATNZYMLQVJTLPA-QMGXLNLGSA-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)