Binder profile

ZINC130127586

Virtual-screening candidate from ZINC.

Bound to: PA4446 — AlgW protein

Via homolog UniProt A0A5P8YL96 C12H24N2O2S
Tanimoto 0.53
Mol. weight 260.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC130127586
UniProt (similar protein)
A0A5P8YL96
Tanimoto
0.529
Target protein
PA4446

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.40 Da
LogP (Crippen) 1.38
H-bond donors 2
H-bond acceptors 3
TPSA 58.20 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 1.00
Formula C12H24N2O2S

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 260.4
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(NCCNC1CCCCCC1)C1CC1
InChI 
InChI=1S/C12H24N2O2S/c15-17(16,12-7-8-12)14-10-9-13-11-5-3-1-2-4-6-11/h11-14H,1-10H2
InChIKey 
SBLFQHSIVHQDOD-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
CXS
Homolog
A0A5P8YL96

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA4446.

PDB 3

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)