Ligand profile

ZINC5583130

Virtual-screening candidate from ZINC.

Bound to: KP13_04391 — HTH-type transcriptional activator AllS

Via homolog UniProt Q8NP91 Formula C₁₆H₂₂N₂²⁺
Tanimoto 0.52
Mol. weight 242.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5583130
UniProt (similar protein)
Q8NP91
Tanimoto
0.520
Target protein
KP13_04391

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.37 Da
LogP (Crippen) 2.52
H-bond donors 0
H-bond acceptors 0
TPSA 7.76 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₂²⁺

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 7.8
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.4
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 7.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChI 
InChI=1S/C16H22N2/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h3-4,7-10,13-16H,1-2,5-6,11-12H2/q+2
InChIKey 
WUAWIFPABARFIQ-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
1PS
Homolog
Q8NP91

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_04391.

PDB 3

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

Ligand PDB entry

ZINC 7

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

Compound Similarity (Tanimoto)