Binder profile

ZINC43061664

Virtual-screening candidate from ZINC.

Bound to: PA3454 — acyl-CoA thiolase

Via homolog UniProt Q88N39 C14H26O
Tanimoto 0.79
Mol. weight 210.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43061664
UniProt (similar protein)
Q88N39
Tanimoto
0.789
Target protein
PA3454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.36 Da
LogP (Crippen) 4.66
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.79
Formula C14H26O

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 210.4
  • LogP ≤ 5 4.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC/C=C/CCCCCC=O
InChI 
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3/b8-7+
InChIKey 
AVHNDAZRNRAYTP-BQYQJAHWSA-N

Provenance

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

Method
LigQ nearest_k
Query
O8Y
Homolog
Q88N39

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3454.

PDB 11

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)