Binder profile

83R

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA2355 — FMNH2-dependent monooxygenase

Via homolog PDB 5xde UniProt Q9LBX2 C12H8S
Mol. weight 184.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
83R
PDB
5xde
UniProt (similar protein)
Q9LBX2
Target protein
PA2355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 184.26 Da
LogP (Crippen) 4.05
H-bond donors 0
H-bond acceptors 1
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 13
Fraction sp³ C 0.00
Formula C12H8S

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 184.3
  • LogP ≤ 5 4.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)c3ccccc3s2
InChI 
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChIKey 
IYYZUPMFVPLQIF-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00441' 'PF02770' 'PF08028

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 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)