Binder profile

ZINC4085741

Virtual-screening candidate from ZINC.

Bound to: PA2355 — FMNH2-dependent monooxygenase

Via homolog UniProt Q9LBX2 C13H8O2S2
Tanimoto 0.65
Mol. weight 260.34 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4085741
UniProt (similar protein)
Q9LBX2
Tanimoto
0.652
Target protein
PA2355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.34 Da
LogP (Crippen) 1.95
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C13H8O2S2

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 260.3
  • LogP ≤ 5 1.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: thio_ketone(43). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S=C1c2ccccc2S(=O)c2ccccc21
InChI 
InChI=1S/C13H8O2S2/c14-16-13-9-5-1-3-7-11(9)17(15)12-8-4-2-6-10(12)13/h1-8H
InChIKey 
XMEKQDKVCRTTTR-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
83U
Homolog
Q9LBX2

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2355.

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)