Binder profile

118

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

Bound to: PA1455 — flagellar biosynthesis sigma factor FliA

Via homolog PDB 6xl9 UniProt P00579 C24H20Sb+
Mol. weight 430.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
118
PDB
6xl9
UniProt (similar protein)
P00579
Target protein
PA1455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.18 Da
LogP (Crippen) 3.06
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.00
Formula C24H20Sb+

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 430.2
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4
InChI 
InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1
InChIKey 
SZOUUWBVOLRGQM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF04542' 'PF04565' 'PF04998' 'PF06445

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1455.

PDB 11

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)