Ligand profile

ZINC1693352

Virtual-screening candidate from ZINC.

Bound to: KP13_04825 — High-molecular-weight protein 1

Via homolog UniProt A0A0E3JLZ0 Formula C₁₆H₁₆O₂
Tanimoto 0.57
Mol. weight 240.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1693352
UniProt (similar protein)
A0A0E3JLZ0
Tanimoto
0.571
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.30 Da
LogP (Crippen) 3.17
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.19
Formula C₁₆H₁₆O₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(Cc1ccccc1)Cc1ccccc1
InChI 
InChI=1S/C16H16O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)
InChIKey 
RBLAOGBEJPHFHW-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
DUW
Homolog
A0A0E3JLZ0

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_04825.

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)