Ligand profile

ZINC167349679

Virtual-screening candidate from ZINC.

Bound to: KP13_04895 — Lipoprotein-releasing system transmembrane protein lolC

Via homolog UniProt P0ADC3 Formula C₁₉H₃₈O₁₁
Tanimoto 0.58
Mol. weight 442.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC167349679
UniProt (similar protein)
P0ADC3
Tanimoto
0.579
Target protein
KP13_04895

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.50 Da
LogP (Crippen) -0.15
H-bond donors 1
H-bond acceptors 10
TPSA 120.37 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.95
Formula C₁₉H₃₈O₁₁

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 120.4
  • −1 ≤ LogP ≤ 5 -0.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 -0.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 120.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O
InChI 
InChI=1S/C19H38O11/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10-11-27-12-13-28-14-15-29-16-17-30-18-19(20)21/h2-18H2,1H3,(H,20,21)
InChIKey 
AOKQPSPNBHUGLR-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
PG5
Homolog
P0ADC3

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_04895.

PDB 1

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)