Binder profile

CHEMBL1096128

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A031 C21H14F2N2O2S

Mol. weight 396.42 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1096128
UniProt (similar protein): P0A031
Target protein: PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.42 Da

LogP (Crippen) 4.92

H-bond donors 1

H-bond acceptors 4

TPSA 65.21 Å²

Rotatable bonds 5

Aromatic rings 4 / 4

Heavy atoms 28

Fraction sp³ C 0.05

Formula C21H14F2N2O2S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 396.4
LogP ≤ 5 4.92
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 65.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NC(=O)c1c(F)ccc(OCc2nc3ccc(-c4ccccc4)cc3s2)c1F

InChI

InChI=1S/C21H14F2N2O2S/c22-14-7-9-16(20(23)19(14)21(24)26)27-11-18-25-15-8-6-13(10-17(15)28-18)12-4-2-1-3-5-12/h1-10H,11H2,(H2,24,26)

InChIKey

PNUNOCVKLZKGFI-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 CHEMBL1096128 →
UniProt UniProt P0A031 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1096128”) →

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)