Ligand profile

ZINC114881475

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8GNN6 Formula C₁₀H₂₂S₂
Tanimoto 0.50
Mol. weight 206.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC114881475
UniProt (similar protein)
Q8GNN6
Tanimoto
0.500
Target protein
KP13_03809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.42 Da
LogP (Crippen) 4.31
H-bond donors 2
H-bond acceptors 2
TPSA 0.00 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 1.00
Formula C₁₀H₂₂S₂

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 0.0
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.4
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(S)S
InChI 
InChI=1S/C10H22S2/c1-2-3-4-5-6-7-8-9-10(11)12/h10-12H,2-9H2,1H3
InChIKey 
WXZKPELXXQHDNS-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)