Ligand profile

ZINC2468869

Virtual-screening candidate from ZINC.

Bound to: KP13_31594 — putative tannase/feruloyl esterase

Via homolog UniProt A0A0K8P8E7 Formula C₁₅H₂₁N₃O₆
Tanimoto 0.63
Mol. weight 339.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2468869
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.630
Target protein
KP13_31594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.35 Da
LogP (Crippen) -2.15
H-bond donors 6
H-bond acceptors 6
TPSA 147.99 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.40
Formula C₁₅H₂₁N₃O₆

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 148.0
  • −1 ≤ LogP ≤ 5 -2.15
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 339.3
  • LogP ≤ 5 -2.15
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 148.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1
InChI 
InChI=1S/C15H21N3O6/c19-4-1-16-13(22)10-7-11(14(23)17-2-5-20)9-12(8-10)15(24)18-3-6-21/h7-9,19-21H,1-6H2,(H,16,22)(H,17,23)(H,18,24)
InChIKey 
RGWJKANXFYJKHN-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)