Ligand profile

ZINC16159041

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8RJ47 Formula C₉H₇F₃O₃
Tanimoto 0.68
Mol. weight 220.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16159041
UniProt (similar protein)
Q8RJ47
Tanimoto
0.679
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.15 Da
LogP (Crippen) 2.41
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.22
Formula C₉H₇F₃O₃

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 46.5
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.1
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C(=O)O)cc(C(F)(F)F)c1
InChI 
InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey 
VAQSHRZOMRFBCX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
1WB
Homolog
Q8RJ47

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 9

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)