Ligand profile

ZINC45074620

Virtual-screening candidate from ZINC.

Bound to: VK055_2570 — threonine synthase

Via homolog UniProt P00934 Formula C₁₆H₃₃O₅P
Tanimoto 0.54
Mol. weight 336.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC45074620
UniProt (similar protein)
P00934
Tanimoto
0.538
Target protein
VK055_2570

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.41 Da
LogP (Crippen) 4.71
H-bond donors 3
H-bond acceptors 2
TPSA 94.83 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.94
Formula C₁₆H₃₃O₅P

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 94.8
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 94.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCCCCCCCCCP(=O)(O)O
InChI 
InChI=1S/C16H33O5P/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22(19,20)21/h1-15H2,(H,17,18)(H2,19,20,21)
InChIKey 
JVXYHUCXFLBBGA-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)