Ligand profile

ZINC100055157

Virtual-screening candidate from ZINC.

Bound to: VK055_3534 — alpha amylase, catalytic domain protein

Via homolog UniProt P0C1B3 Formula C₁₈H₃₂O₁₅
Tanimoto 0.50
Mol. weight 488.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100055157
UniProt (similar protein)
P0C1B3
Tanimoto
0.500
Target protein
VK055_3534

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.44 Da
LogP (Crippen) -6.55
H-bond donors 10
H-bond acceptors 15
TPSA 248.45 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₁₈H₃₂O₁₅

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 248.4
  • −1 ≤ LogP ≤ 5 -6.55
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 488.4
  • LogP ≤ 5 -6.55
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 248.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[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)[C@@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16-,17+,18-/m0/s1
InChIKey 
AUNPEJDACLEKSC-XAXAJUSHSA-N

Provenance

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

Method
LigQ nearest_k
Query
ABC
Homolog
P0C1B3

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_3534.

PDB 5

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

Ligand PDB entry

ZINC 6

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

Compound Similarity (Tanimoto)