Ligand profile

ZINC100050955

Virtual-screening candidate from ZINC.

Bound to: KP13_03809 — Capsule assembly 55.8 kDa protein in cps region

Via homolog UniProt Q8GNN6 Formula C₂₀H₄₅N₃
Tanimoto 0.53
Mol. weight 327.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100050955
UniProt (similar protein)
Q8GNN6
Tanimoto
0.533
Target protein
KP13_03809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.60 Da
LogP (Crippen) 4.48
H-bond donors 3
H-bond acceptors 3
TPSA 36.09 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₂₀H₄₅N₃

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 36.1
  • −1 ≤ LogP ≤ 5 4.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.6
  • LogP ≤ 5 4.48
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 36.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCNCCNCCNCCCCCCCC
InChI 
InChI=1S/C20H45N3/c1-3-5-7-9-11-13-15-21-17-19-23-20-18-22-16-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKey 
OXWFFWJKUNMMSO-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
D12
Homolog
Q8GNN6

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_03809.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 45

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)