Ligand profile

ZINC90525715

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8RJ47 Formula C₁₇H₁₈O₅
Tanimoto 0.62
Mol. weight 302.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90525715
UniProt (similar protein)
Q8RJ47
Tanimoto
0.625
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.33 Da
LogP (Crippen) 2.95
H-bond donors 0
H-bond acceptors 5
TPSA 53.99 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.24
Formula C₁₇H₁₈O₅

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 54.0
  • −1 ≤ LogP ≤ 5 2.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.3
  • LogP ≤ 5 2.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(OC)cc(C(=O)c2cc(OC)cc(OC)c2)c1
InChI 
InChI=1S/C17H18O5/c1-19-13-5-11(6-14(9-13)20-2)17(18)12-7-15(21-3)10-16(8-12)22-4/h5-10H,1-4H3
InChIKey 
ICBRWQKLAOCTLD-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)