Binder profile

CHEMBL5402658

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A031 C21H16ClF2NO2

Mol. weight 387.81 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5402658
UniProt (similar protein): P0A031
Target protein: PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 387.81 Da

LogP (Crippen) 5.27

H-bond donors 1

H-bond acceptors 2

TPSA 52.32 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.10

Formula C21H16ClF2NO2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 387.8
LogP ≤ 5 5.27
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 52.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(Cl)ccc1-c1cccc(COc2ccc(F)c(C(N)=O)c2F)c1

InChI

InChI=1S/C21H16ClF2NO2/c1-12-9-15(22)5-6-16(12)14-4-2-3-13(10-14)11-27-18-8-7-17(23)19(20(18)24)21(25)26/h2-10H,11H2,1H3,(H2,25,26)

InChIKey

FCUHVMOGMKEXGY-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.

ChEMBL ChEMBL compound CHEMBL5402658 →
UniProt UniProt P0A031 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5402658”) →

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)