Binder profile

ZINC71254558

Virtual-screening candidate from ZINC.

Bound to: PA0844 — hemolytic phospholipase C

Via homolog UniProt A0Q436 C19H40O9S
Tanimoto 0.52
Mol. weight 444.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71254558
UniProt (similar protein)
A0Q436
Tanimoto
0.524
Target protein
PA0844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.59 Da
LogP (Crippen) 0.70
H-bond donors 1
H-bond acceptors 10
TPSA 83.07 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 1.00
Formula C19H40O9S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 83.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C19H40O9S/c1-20-2-3-21-4-5-22-6-7-23-8-9-24-10-11-25-12-13-26-14-15-27-16-17-28-18-19-29/h29H,2-19H2,1H3
InChIKey 
CDNIDSBAWGKXHY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
ETE
Homolog
A0Q436

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0844.

PDB 4

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)