Ligand profile

ZINC100310228

Virtual-screening candidate from ZINC.

Bound to: KP13_01718 — Phospholipase A1 bifunctional protein

Via homolog UniProt P0A921 Formula C₁₈H₃₈O₃S
Tanimoto 0.56
Mol. weight 334.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100310228
UniProt (similar protein)
P0A921
Tanimoto
0.560
Target protein
KP13_01718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.57 Da
LogP (Crippen) 4.87
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₈H₃₈O₃S

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 54.4
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.6
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCS(=O)(=O)CCO
InChI 
InChI=1S/C18H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22(20,21)18-16-19/h19H,2-18H2,1H3
InChIKey 
OAOWTDYTNKQXBW-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)