Binder profile

ZINC642771928

Virtual-screening candidate from ZINC.

Bound to: PA2163 — 4-alpha-glucanotransferase

Via homolog UniProt P15977 C19H33NO13
Tanimoto 0.51
Mol. weight 483.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC642771928
UniProt (similar protein)
P15977
Tanimoto
0.507
Target protein
PA2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.47 Da
LogP (Crippen) -6.55
H-bond donors 11
H-bond acceptors 14
TPSA 249.86 Ų
Rotatable bonds 10
Aromatic rings 0 / 2
Heavy atoms 33
Fraction sp³ C 0.84
Formula C19H33NO13

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 483.5
  • LogP ≤ 5 -6.55
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 249.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C19H33NO13/c1-6-11(20-8-2-7(3-21)12(26)16(30)13(8)27)15(29)17(31)19(32-6)33-18(10(25)5-23)14(28)9(24)4-22/h2,4,6,8-21,23-31H,3,5H2,1H3/t6-,8+,9+,10-,11-,12-,13+,14-,15+,16+,17-,18-,19-/m1/s1
InChIKey 
UMFZJPRJFORIIJ-BGDITRTQSA-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)