Binder profile

ZINC19367005

Virtual-screening candidate from ZINC.

Bound to: PA4235 — bacterioferritin

Via homolog UniProt Q9HWF9 C14H28N2
Tanimoto 0.52
Mol. weight 224.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19367005
UniProt (similar protein)
Q9HWF9
Tanimoto
0.519
Target protein
PA4235

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.39 Da
LogP (Crippen) 2.83
H-bond donors 2
H-bond acceptors 2
TPSA 24.06 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 1.00
Formula C14H28N2

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 224.4
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 24.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCC(NCCNC2CCCCC2)CC1
InChI 
InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2
InChIKey 
JMRWVHXGVONXEZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CXS
Homolog
Q9HWF9

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4235.

PDB 11

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)