Binder profile

CHEMBL461450

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A031 C16H23F2NO2
Mol. weight 299.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL461450
UniProt (similar protein)
P0A031
Target protein
PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.36 Da
LogP (Crippen) 4.19
H-bond donors 1
H-bond acceptors 2
TPSA 52.32 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.56
Formula C16H23F2NO2

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 299.4
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCOc1ccc(F)c(C(N)=O)c1F
InChI 
InChI=1S/C16H23F2NO2/c1-2-3-4-5-6-7-8-11-21-13-10-9-12(17)14(15(13)18)16(19)20/h9-10H,2-8,11H2,1H3,(H2,19,20)
InChIKey 
BZGGBMDKYHXKCU-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
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00091' 'PF12327

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4407.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 26

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)