Ligand profile

1WB

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

Bound to: KP13_31623 — 2,3-dihydroxybenzoic acid decarboxylase

Via homolog PDB 4ni8 UniProt Q8RJ47 Formula C₉H₈O₅
Mol. weight 196.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1WB
PDB
4ni8
UniProt (similar protein)
Q8RJ47
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 196.16 Da
LogP (Crippen) 1.09
H-bond donors 2
H-bond acceptors 3
TPSA 83.83 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.11
Formula C₉H₈O₅

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 83.8
  • −1 ≤ LogP ≤ 5 1.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 196.2
  • LogP ≤ 5 1.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(cc(c1)C(=O)O)C(=O)O
InChI 
InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey 
POSMIIJADZKUPL-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
PF04909

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_31623.

PDB 8

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)