Ligand profile

ZINC1501015302

Virtual-screening candidate from ZINC.

Bound to: KP13_03324 — Apolipoprotein N-acyltransferase

Via homolog UniProt P23930 Formula C₂₂H₄₂O₁₁
Tanimoto 1.00
Mol. weight 482.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1501015302
UniProt (similar protein)
P23930
Tanimoto
1.000
Target protein
KP13_03324

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.57 Da
LogP (Crippen) -1.23
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 14
Aromatic rings 0 / 2
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₂₂H₄₂O₁₁

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 178.5
  • −1 ≤ LogP ≤ 5 -1.23
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 482.6
  • LogP ≤ 5 -1.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKey 
WOQQAWHSKSSAGF-CXKRITJNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LMT
Homolog
P23930

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_03324.

PDB 12

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)