Binder profile

ZINC5583130

Virtual-screening candidate from ZINC.

Bound to: PA0181 — transcriptional regulator

Via homolog UniProt Q8NP91 C16H22N2+2
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
PA0181

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 C16H22N2+2

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA0181.

PDB 7

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)