Binder profile

ZINC34111591

Virtual-screening candidate from ZINC.

Bound to: PA0844 — hemolytic phospholipase C

Via homolog UniProt A0Q436 C9H21NO4
Tanimoto 0.58
Mol. weight 207.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34111591
UniProt (similar protein)
A0Q436
Tanimoto
0.583
Target protein
PA0844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.27 Da
LogP (Crippen) -1.06
H-bond donors 2
H-bond acceptors 5
TPSA 62.16 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C9H21NO4

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 -1.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCN(CCO)CCO
InChI 
InChI=1S/C9H21NO4/c1-13-8-9-14-7-4-10(2-5-11)3-6-12/h11-12H,2-9H2,1H3
InChIKey 
PKPHMLXWPVPIOP-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)