Ligand profile

ZINC77293261

Virtual-screening candidate from ZINC.

Bound to: VK055_5123 — ABC transporter family protein

Via homolog UniProt P34712 Formula C₁₃H₂₆O₅S
Tanimoto 0.73
Mol. weight 294.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77293261
UniProt (similar protein)
P34712
Tanimoto
0.732
Target protein
VK055_5123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.41 Da
LogP (Crippen) 0.49
H-bond donors 4
H-bond acceptors 6
TPSA 90.15 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₁₃H₂₆O₅S

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 90.2
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.4
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKey 
HPEGNLMTTNTJSP-BNDIWNMDSA-N

Provenance

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

Method
LigQ nearest_k
Query
0SA
Homolog
P34712

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_5123.

PDB 4

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)