Ligand profile

ZINC73739659

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0E3JLZ0 Formula C₁₂H₁₄O₃
Tanimoto 0.64
Mol. weight 206.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC73739659
UniProt (similar protein)
A0A0E3JLZ0
Tanimoto
0.636
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.24 Da
LogP (Crippen) 1.61
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.33
Formula C₁₂H₁₄O₃

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 43.4
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H](C=O)Cc1ccccc1
InChI 
InChI=1S/C12H14O3/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/t11-/m0/s1
InChIKey 
QHBTZSFSMHRNCB-NSHDSACASA-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)