Ligand profile

ZINC257390960

Virtual-screening candidate from ZINC.

Bound to: VK055_0586 — bacterial extracellular solute-binding, 3 familyprotein

Via homolog UniProt Q7D447 Formula C₈H₁₅NO₇
Tanimoto 0.52
Mol. weight 237.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257390960
UniProt (similar protein)
Q7D447
Tanimoto
0.521
Target protein
VK055_0586

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.21 Da
LogP (Crippen) -3.54
H-bond donors 6
H-bond acceptors 7
TPSA 139.48 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.88
Formula C₈H₁₅NO₇

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 139.5
  • −1 ≤ LogP ≤ 5 -3.54
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 237.2
  • LogP ≤ 5 -3.54
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 139.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C8H15NO7/c10-4-2-16-8(15,7(14)6(4)13)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6+,7+,8-/m0/s1
InChIKey 
BVWXBDYZZFSXIL-IHBLQFBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
SNW
Homolog
Q7D447

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_0586.

PDB 2

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

Ligand PDB entry

ZINC 47

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

Compound Similarity (Tanimoto)