Ligand profile

ZINC1668279

Virtual-screening candidate from ZINC.

Bound to: KP13_04391 — HTH-type transcriptional activator AllS

Via homolog UniProt Q8NP91 Formula C₁₅H₂₀N₂²⁺
Tanimoto 0.52
Mol. weight 228.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1668279
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 228.34 Da
LogP (Crippen) 2.13
H-bond donors 0
H-bond acceptors 0
TPSA 7.76 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₁₅H₂₀N₂²⁺

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 2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 2.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 7.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc[n+](CCCCC[n+]2ccccc2)cc1
InChI 
InChI=1S/C15H20N2/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2/q+2
InChIKey 
NCRGGUSSYXSHOR-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)