Binder profile

CHEMBL5085404

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt A5Z1V5 C19H19F5N2O2
pchembl 6.70
Mol. weight 402.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5085404
UniProt (similar protein)
A5Z1V5
pchembl
6.700
Target protein
PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.36 Da
LogP (Crippen) 4.74
H-bond donors 2
H-bond acceptors 3
TPSA 64.35 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.32
Formula C19H19F5N2O2

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 402.4
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 64.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C19H19F5N2O2/c1-2-4-13(26-12-6-3-5-11(9-12)19(22,23)24)10-28-15-8-7-14(20)16(17(15)21)18(25)27/h3,5-9,13,26H,2,4,10H2,1H3,(H2,25,27)/t13-/m1/s1
InChIKey 
ZDQMKFRLFDWUNG-CYBMUJFWSA-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
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)