Ligand profile

1WG

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

Bound to: KP13_04685 — hypothetical protein

Via homolog PDB 4lbp UniProt Q45075 Formula C₆H₄O₄
Mol. weight 140.09 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
1WG
PDB
4lbp
UniProt (similar protein)
Q45075
Target protein
KP13_04685

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 140.09 Da
LogP (Crippen) 0.02
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₄O₄

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 74.6
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 140.1
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.6
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=C(C(=O)C=C(C1=O)O)O
InChI 
InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H
InChIKey 
QFSYADJLNBHAKO-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
PF03795

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04685.

ZINC 1

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

Compound Similarity (Tanimoto)