Binder profile

CHEMBL3361105

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4407 — cell division protein FtsZ

Via homolog UniProt P0A031 C16H12ClF2NO4

Mol. weight 355.72 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3361105
UniProt (similar protein): P0A031
Target protein: PA4407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.72 Da

LogP (Crippen) 2.94

H-bond donors 1

H-bond acceptors 4

TPSA 70.78 Å²

Rotatable bonds 4

Aromatic rings 2 / 3

Heavy atoms 24

Fraction sp³ C 0.19

Formula C16H12ClF2NO4

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 355.7
LogP ≤ 5 2.94
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 70.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)c1F

InChI

InChI=1S/C16H12ClF2NO4/c17-8-1-3-11-13(5-8)24-9(6-22-11)7-23-12-4-2-10(18)14(15(12)19)16(20)21/h1-5,9H,6-7H2,(H2,20,21)/t9-/m0/s1

InChIKey

GFUGFRVFOIZJKX-VIFPVBQESA-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 CHEMBL3361105 →
UniProt UniProt P0A031 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3361105”) →

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)