Binder profile

5FQ

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

Bound to: PA2400 — pyoverdine biosynthesis protein PvdJ

Via homolog PDB 5dua UniProt Q9Z4X6 C8H18N2O
Mol. weight 158.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5FQ
PDB
5dua
UniProt (similar protein)
Q9Z4X6
Target protein
PA2400

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 158.24 Da
LogP (Crippen) 0.64
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.88
Formula C8H18N2O

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 158.2
  • LogP ≤ 5 0.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCNC(=O)[C@H](C)N
InChI 
InChI=1S/C8H18N2O/c1-3-4-5-6-10-8(11)7(2)9/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKey 
XITIWNUYCSVDOK-ZETCQYMHSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00668

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2400.

PDB 13

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)