Ligand profile

ZINC238808827

Virtual-screening candidate from ZINC.

Bound to: VK055_2210 — alpha amylase, catalytic domain protein

Via homolog UniProt Q08751 Formula C₃₂H₅₅NO₂₅
Tanimoto 0.50
Mol. weight 853.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238808827
UniProt (similar protein)
Q08751
Tanimoto
0.500
Target protein
VK055_2210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 853.77 Da
LogP (Crippen) -10.75
H-bond donors 16
H-bond acceptors 25
TPSA 415.62 Ų
Rotatable bonds 13
Aromatic rings 0 / 5
Heavy atoms 58
Fraction sp³ C 0.97
Formula C₃₂H₅₅NO₂₅

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.

  • TPSA ≤ 90 Ų 415.6
  • −1 ≤ LogP ≤ 5 -10.75
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 853.8
  • LogP ≤ 5 -10.75
  • H-bond donors ≤ 5 16
  • H-bond acceptors ≤ 10 25
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 415.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-/m0/s1
InChIKey 
CMQZRJBJDCVIEY-WSTTYAKCSA-N

Provenance

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

Method
LigQ nearest_k
Query
ARE
Homolog
Q08751

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2210.

PDB 5

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

Ligand PDB entry

ZINC 29

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

Compound Similarity (Tanimoto)