Binder profile

ZINC4974293

Virtual-screening candidate from ZINC.

Bound to: PA3366 — acylamide amidohydrolase

Via homolog UniProt P59701 C13H28O6
Tanimoto 0.79
Mol. weight 280.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4974293
UniProt (similar protein)
P59701
Tanimoto
0.786
Target protein
PA3366

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.36 Da
LogP (Crippen) 1.08
H-bond donors 0
H-bond acceptors 6
TPSA 55.38 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 1.00
Formula C13H28O6

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 280.4
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCOCCOCCOCC
InChI 
InChI=1S/C13H28O6/c1-3-14-5-7-16-9-11-18-13-19-12-10-17-8-6-15-4-2/h3-13H2,1-2H3
InChIKey 
SESFSWUPLHLRKU-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
P4G
Homolog
P59701

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3366.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)