Binder profile

ZINC12805654

Virtual-screening candidate from ZINC.

Bound to: PA4446 — AlgW protein

Via homolog UniProt O06291 C22H24N2O4S2
Tanimoto 0.52
Mol. weight 444.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12805654
UniProt (similar protein)
O06291
Tanimoto
0.517
Target protein
PA4446

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.58 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.18
Formula C22H24N2O4S2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 444.6
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)NCc1cccc(CNS(=O)(=O)Cc2ccccc2)c1
InChI 
InChI=1S/C22H24N2O4S2/c25-29(26,17-19-8-3-1-4-9-19)23-15-21-12-7-13-22(14-21)16-24-30(27,28)18-20-10-5-2-6-11-20/h1-14,23-24H,15-18H2
InChIKey 
QOYKKXXKJAKFEK-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
PMS
Homolog
O06291

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)