Ligand profile

ZINC104284322

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P37001 Formula C₁₄H₃₂N₂O₄S
Tanimoto 0.53
Mol. weight 324.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104284322
UniProt (similar protein)
P37001
Tanimoto
0.533
Target protein
VK055_1877

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.49 Da
LogP (Crippen) 2.26
H-bond donors 3
H-bond acceptors 5
TPSA 101.65 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₄H₃₂N₂O₄S

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 101.6
  • −1 ≤ LogP ≤ 5 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.5
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 101.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCNCCCCCCCCCCCCOS(=O)(=O)O
InChI 
InChI=1S/C14H32N2O4S/c15-11-13-16-12-9-7-5-3-1-2-4-6-8-10-14-20-21(17,18)19/h16H,1-15H2,(H,17,18,19)
InChIKey 
KWDLWILMACXKTF-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)