Ligand profile

PIS

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

Bound to: VK055_4303 — acetate kinase

Via homolog PDB 1tuu UniProt P38502 Formula H₃O₆P₂S⁻
Mol. weight 193.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PIS
PDB
1tuu
UniProt (similar protein)
P38502
Target protein
VK055_4303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.03 Da
LogP (Crippen) -0.26
H-bond donors 3
H-bond acceptors 4
TPSA 104.06 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.00
Formula H₃O₆P₂S⁻

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 104.1
  • −1 ≤ LogP ≤ 5 -0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 193.0
  • LogP ≤ 5 -0.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 104.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OP(=O)(O)O[P@](=O)(O)[S-]
InChI 
InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
InChIKey 
HWTUHTNZLQJJEV-UHFFFAOYSA-M

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
PF00871

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_4303.

PDB 8

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)