Binder profile

IND

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

Bound to: PA2355 — FMNH2-dependent monooxygenase

Via homolog PDB 5xdc UniProt Q9LBX2 C8H7N
Mol. weight 117.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IND
PDB
5xdc
UniProt (similar protein)
Q9LBX2
Target protein
PA2355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 117.15 Da
LogP (Crippen) 2.17
H-bond donors 1
H-bond acceptors 0
TPSA 15.79 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 9
Fraction sp³ C 0.00
Formula C8H7N

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 117.2
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 15.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cc[nH]2
InChI 
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey 
SIKJAQJRHWYJAI-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)