Ligand profile

ZINC1669613

Virtual-screening candidate from ZINC.

Bound to: KP13_03560 — putative HTH-type transcriptional regulator

Via homolog UniProt Q8NP91 Formula C₂₀H₃₀N₂²⁺
Tanimoto 0.52
Mol. weight 298.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1669613
UniProt (similar protein)
Q8NP91
Tanimoto
0.520
Target protein
KP13_03560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.47 Da
LogP (Crippen) 4.08
H-bond donors 0
H-bond acceptors 0
TPSA 7.76 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₂₀H₃₀N₂²⁺

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 4.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.5
  • LogP ≤ 5 4.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 7.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1
InChI 
InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
InChIKey 
UONDTBVSZIDJKA-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_03560.

PDB 6

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)