Binder profile

CHEMBL1097435

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A031 C18H12F2N4O2S

Mol. weight 386.38 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1097435
UniProt (similar protein): P0A031
Target protein: PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.38 Da

LogP (Crippen) 3.64

H-bond donors 2

H-bond acceptors 5

TPSA 93.89 Å²

Rotatable bonds 5

Aromatic rings 4 / 4

Heavy atoms 27

Fraction sp³ C 0.06

Formula C18H12F2N4O2S

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 0 violations

MW ≤ 500 Da 386.4
LogP ≤ 5 3.64
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 93.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ncc[nH]4)ccc3s2)c1F

InChI

InChI=1S/C18H12F2N4O2S/c19-10-2-3-12(16(20)15(10)17(21)25)26-8-14-24-11-7-9(1-4-13(11)27-14)18-22-5-6-23-18/h1-7H,8H2,(H2,21,25)(H,22,23)

InChIKey

OARDKQCRJVTQMS-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 CHEMBL1097435 →
UniProt UniProt P0A031 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1097435”) →

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)