Ligand profile

DCO

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

Bound to: VK055_3231 — ppc

Via homolog PDB 1jqn UniProt P00864 Formula C₄H₅Cl₂O₅P
Mol. weight 234.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DCO
PDB
1jqn
UniProt (similar protein)
P00864
Target protein
VK055_3231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.96 Da
LogP (Crippen) 0.94
H-bond donors 3
H-bond acceptors 2
TPSA 94.83 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.25
Formula C₄H₅Cl₂O₅P

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 0.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.0
  • LogP ≤ 5 0.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 94.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O
InChI 
InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
InChIKey 
IBGSKYLUHGAGLB-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00311

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_3231.

PDB 3

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)