Ligand profile

TCE

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

Bound to: VK055_4541 — short chain dehydrogenase family protein

Via homolog PDB 5va8 UniProt B2JE32 Formula C₉H₁₅O₆P
Mol. weight 250.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TCE
PDB
5va8
UniProt (similar protein)
B2JE32
Target protein
VK055_4541

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.19 Da
LogP (Crippen) 0.89
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₅O₆P

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 111.9
  • −1 ≤ LogP ≤ 5 0.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 0.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
InChI 
InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey 
PZBFGYYEXUXCOF-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
PF13561

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_4541.

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)