Ligand profile

ZINC2057629

Virtual-screening candidate from ZINC.

Bound to: KP13_31594 — putative tannase/feruloyl esterase

Via homolog UniProt A0A0K8P8E7 Formula C₁₅H₁₅NO₂
Tanimoto 0.70
Mol. weight 241.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2057629
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.700
Target protein
KP13_31594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.29 Da
LogP (Crippen) 2.08
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.13
Formula C₁₅H₁₅NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCO)c1ccc(-c2ccccc2)cc1
InChI 
InChI=1S/C15H15NO2/c17-11-10-16-15(18)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,16,18)
InChIKey 
ZIQQPDARBLMXQG-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)