Ligand profile

PR6

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

Bound to: KP13_04753 — putative tautomerase

Via homolog PDB 3mlc UniProt F2Z288 Formula C₃H₃ClO₃
Mol. weight 122.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PR6
PDB
3mlc
UniProt (similar protein)
F2Z288
Target protein
KP13_04753

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 122.51 Da
LogP (Crippen) 0.23
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.33
Formula C₃H₃ClO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 54.4
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 122.5
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)O)C(=O)Cl
InChI 
InChI=1S/C3H3ClO3/c4-2(5)1-3(6)7/h1H2,(H,6,7)
InChIKey 
UUOFSRVHZJTWDE-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
PF14552

External resources

Open this ligand in third-party databases and cheminformatics tools.