Binder profile

ZINC106191477

Virtual-screening candidate from ZINC.

Bound to: PA2400 — pyoverdine biosynthesis protein PvdJ

Via homolog UniProt Q9Z4X6 C11H24N2O
Tanimoto 0.96
Mol. weight 200.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC106191477
UniProt (similar protein)
Q9Z4X6
Tanimoto
0.958
Target protein
PA2400

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.33 Da
LogP (Crippen) 1.81
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.91
Formula C11H24N2O

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 200.3
  • LogP ≤ 5 1.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCNC(=O)[C@H](C)N
InChI 
InChI=1S/C11H24N2O/c1-3-4-5-6-7-8-9-13-11(14)10(2)12/h10H,3-9,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKey 
GZTTZQBZYSXDIO-JTQLQIEISA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
5FQ
Homolog
Q9Z4X6

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 14

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)