Ligand profile

ZINC111883998

Virtual-screening candidate from ZINC.

Bound to: VK055_1877 — antimicrobial peptide resistance and lipid A acylation PagP family protein

Via homolog UniProt P37001 Formula C₂₁H₄₄O₈S
Tanimoto 0.77
Mol. weight 456.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC111883998
UniProt (similar protein)
P37001
Tanimoto
0.769
Target protein
VK055_1877

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.64 Da
LogP (Crippen) 4.18
H-bond donors 1
H-bond acceptors 7
TPSA 100.52 Ų
Rotatable bonds 25
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 1.00
Formula C₂₁H₄₄O₈S

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 100.5
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.6
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)O
InChI 
InChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)
InChIKey 
WNCBVFJYAHNHDS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SDS
Homolog
P37001

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_1877.

PDB 2

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)