Ligand profile

ZINC12411559

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8RJ47 Formula C₁₂H₁₆N₂O₅
Tanimoto 0.66
Mol. weight 268.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12411559
UniProt (similar protein)
Q8RJ47
Tanimoto
0.659
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.27 Da
LogP (Crippen) 1.79
H-bond donors 1
H-bond acceptors 5
TPSA 92.91 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.42
Formula C₁₂H₁₆N₂O₅

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 92.9
  • −1 ≤ LogP ≤ 5 1.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.3
  • LogP ≤ 5 1.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChI 
InChI=1S/C12H16N2O5/c1-4-13(5-2)12(16)8-6-9(14(17)18)11(15)10(7-8)19-3/h6-7,15H,4-5H2,1-3H3
InChIKey 
QQNWEOUFKVFKEU-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
1DF
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)