Ligand profile

ZINC329788126

Virtual-screening candidate from ZINC.

Bound to: KP13_31594 — putative tannase/feruloyl esterase

Via homolog UniProt A0A0K8P8E7 Formula C₂₀H₂₂O₈
Tanimoto 0.77
Mol. weight 390.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC329788126
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.769
Target protein
KP13_31594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.39 Da
LogP (Crippen) 1.44
H-bond donors 2
H-bond acceptors 8
TPSA 111.52 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.30
Formula C₂₀H₂₂O₈

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 111.5
  • −1 ≤ LogP ≤ 5 1.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.4
  • LogP ≤ 5 1.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 111.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCCO)c1ccc(OCCOc2ccc(C(=O)OCCO)cc2)cc1
InChI 
InChI=1S/C20H22O8/c21-9-11-27-19(23)15-1-5-17(6-2-15)25-13-14-26-18-7-3-16(4-8-18)20(24)28-12-10-22/h1-8,21-22H,9-14H2
InChIKey 
QBYQKLSYSZOZSS-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
C8X
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)