Ligand profile

ZINC12336511

Virtual-screening candidate from ZINC.

Bound to: KP13_31594 — putative tannase/feruloyl esterase

Via homolog UniProt A0A0K8P8E7 Formula C₁₃H₁₈N₂O₂
Tanimoto 0.62
Mol. weight 234.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12336511
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.618
Target protein
KP13_31594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.30 Da
LogP (Crippen) 1.01
H-bond donors 2
H-bond acceptors 3
TPSA 52.57 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.46
Formula C₁₃H₁₈N₂O₂

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 52.6
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCO)c1ccc(N2CCCC2)cc1
InChI 
InChI=1S/C13H18N2O2/c16-10-7-14-13(17)11-3-5-12(6-4-11)15-8-1-2-9-15/h3-6,16H,1-2,7-10H2,(H,14,17)
InChIKey 
PENHWEKMIBTCSB-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
J1K
Homolog
A0A0K8P8E7

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_31594.

PDB 4

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)