Ligand profile

ZINC95669587

Virtual-screening candidate from ZINC.

Bound to: KP13_01718 — Phospholipase A1 bifunctional protein

Via homolog UniProt P0A921 Formula C₁₄H₂₈O₅S
Tanimoto 0.53
Mol. weight 308.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95669587
UniProt (similar protein)
P0A921
Tanimoto
0.533
Target protein
KP13_01718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.44 Da
LogP (Crippen) 3.34
H-bond donors 1
H-bond acceptors 4
TPSA 80.67 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₅S

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 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 80.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O
InChI 
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)
InChIKey 
UXPUMTCLHVWFKC-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)