Ligand profile

CHEMBL1097435

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A031 Formula C₁₈H₁₂F₂N₄O₂S
Mol. weight 386.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1097435
UniProt (similar protein)
P0A031
Target protein
VK055_2472

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

  • TPSA ≤ 90 Ų 93.9
  • −1 ≤ LogP ≤ 5 3.64
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 Ų 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 Target 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.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2472.

PDB 6

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)