Binder profile

ZINC2053528368

Virtual-screening candidate from ZINC.

Bound to: PA2163 — 4-alpha-glucanotransferase

Via homolog UniProt P15977 C20H35NO13
Tanimoto 0.54
Mol. weight 497.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2053528368
UniProt (similar protein)
P15977
Tanimoto
0.537
Target protein
PA2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.49 Da
LogP (Crippen) -6.75
H-bond donors 12
H-bond acceptors 14
TPSA 253.02 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 34
Fraction sp³ C 0.90
Formula C20H35NO13

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 Fail 2 violations
  • MW ≤ 500 Da 497.5
  • LogP ≤ 5 -6.75
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 253.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCC1=C[C@@H](N[C@@H]2C[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
InChIKey 
JARYYMUOCXVXNK-GIWRLWMUSA-N

Provenance

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

Method
LigQ nearest_k
Query
7SA
Homolog
P15977

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)