Binder profile

ZINC97942927

Virtual-screening candidate from ZINC.

Bound to: PA2163 — 4-alpha-glucanotransferase

Via homolog UniProt Q8NNA7 C22H47NO3
Tanimoto 0.50
Mol. weight 373.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC97942927
UniProt (similar protein)
Q8NNA7
Tanimoto
0.500
Target protein
PA2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.62 Da
LogP (Crippen) 4.51
H-bond donors 3
H-bond acceptors 4
TPSA 63.93 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 1.00
Formula C22H47NO3

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 373.6
  • LogP ≤ 5 4.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 63.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO
InChI 
InChI=1S/C22H47NO3/c1-3-5-7-9-11-13-15-17-23(22(19-24,20-25)21-26)18-16-14-12-10-8-6-4-2/h24-26H,3-21H2,1-2H3
InChIKey 
YSDNYPIFRUEQLX-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
BTB
Homolog
Q8NNA7

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2163.

PDB 3

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)