Ligand profile

ZINC38463386

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ADC3 Formula C₁₅H₃₀O₉
Tanimoto 0.58
Mol. weight 354.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38463386
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 354.40 Da
LogP (Crippen) -0.18
H-bond donors 1
H-bond acceptors 8
TPSA 101.91 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.93
Formula C₁₅H₃₀O₉

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 101.9
  • −1 ≤ LogP ≤ 5 -0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 101.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCC(=O)O
InChI 
InChI=1S/C15H30O9/c1-18-2-3-19-4-5-20-6-7-21-8-9-22-10-11-23-12-13-24-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey 
AWSXISOALMMMQQ-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)