Ligand profile

ZINC38594934

Virtual-screening candidate from ZINC.

Bound to: VK055_2570 — threonine synthase

Via homolog UniProt P00934 Formula C₁₂H₂₈O₆P₂
Tanimoto 0.50
Mol. weight 330.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38594934
UniProt (similar protein)
P00934
Tanimoto
0.500
Target protein
VK055_2570

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.30 Da
LogP (Crippen) 3.24
H-bond donors 4
H-bond acceptors 2
TPSA 115.06 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₂H₂₈O₆P₂

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 115.1
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.3
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)CCCCCCCCCCCCP(=O)(O)O
InChI 
InChI=1S/C12H28O6P2/c13-19(14,15)11-9-7-5-3-1-2-4-6-8-10-12-20(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)
InChIKey 
BEPFDRNIALBIKQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
KPA
Homolog
P00934

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_2570.

PDB 5

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

Ligand PDB entry

ZINC 19

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

Compound Similarity (Tanimoto)