Ligand profile

ZINC116083549

Virtual-screening candidate from ZINC.

Bound to: KP13_01718 — Phospholipase A1 bifunctional protein

Via homolog UniProt P0A921 Formula C₈H₁₆O₅S
Tanimoto 0.52
Mol. weight 224.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116083549
UniProt (similar protein)
P0A921
Tanimoto
0.517
Target protein
KP13_01718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.28 Da
LogP (Crippen) 1.00
H-bond donors 1
H-bond acceptors 4
TPSA 80.67 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.88
Formula C₈H₁₆O₅S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.7
  • −1 ≤ LogP ≤ 5 1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.3
  • LogP ≤ 5 1.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 80.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CCCCCS(=O)(=O)O
InChI 
InChI=1S/C8H16O5S/c1-2-13-8(9)6-4-3-5-7-14(10,11)12/h2-7H2,1H3,(H,10,11,12)
InChIKey 
GMHKJBJNJGKPHT-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
HDS
Homolog
P0A921

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01718.

PDB 1

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)