Ligand profile

IHS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1906 — 3-phytase

Via homolog PDB 4aro UniProt H9TUK5 Formula C₆H₁₂O₂₄S₆
Mol. weight 660.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IHS
PDB
4aro
UniProt (similar protein)
H9TUK5
Target protein
VK055_1906

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 660.54 Da
LogP (Crippen) -4.87
H-bond donors 6
H-bond acceptors 18
TPSA 381.60 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 36
Fraction sp³ C 1.00
Formula C₆H₁₂O₂₄S₆

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 381.6
  • −1 ≤ LogP ≤ 5 -4.87
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 660.5
  • LogP ≤ 5 -4.87
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 381.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI 
InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKey 
NBTMNFYXJYCQHQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00328

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_1906.

PDB 5

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)