Ligand profile

ZINC149139339

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q12BV1 Formula C₆H₆N₂O₅S
Tanimoto 0.63
Mol. weight 218.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC149139339
UniProt (similar protein)
Q12BV1
Tanimoto
0.630
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.19 Da
LogP (Crippen) -0.05
H-bond donors 2
H-bond acceptors 5
TPSA 123.53 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₆H₆N₂O₅S

Drug-likeness

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

Permeability proxy Check

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 123.5
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.2
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 123.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1cccc(O)c1[N+](=O)[O-]
InChI 
InChI=1S/C6H6N2O5S/c7-14(12,13)5-3-1-2-4(9)6(5)8(10)11/h1-3,9H,(H2,7,12,13)
InChIKey 
VILHTCKKVANQHJ-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
38L
Homolog
Q12BV1

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)