Ligand profile

CHEMBL1097798

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A031 Formula C₁₂H₁₁F₂N₃O₂
Mol. weight 267.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1097798
UniProt (similar protein)
P0A031
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.23 Da
LogP (Crippen) 1.34
H-bond donors 1
H-bond acceptors 4
TPSA 70.14 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.17
Formula C₁₂H₁₁F₂N₃O₂

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

  • TPSA ≤ 90 Ų 70.1
  • −1 ≤ LogP ≤ 5 1.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.2
  • LogP ≤ 5 1.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1c(F)ccc(OCCn2cccn2)c1F
InChI 
InChI=1S/C12H11F2N3O2/c13-8-2-3-9(11(14)10(8)12(15)18)19-7-6-17-5-1-4-16-17/h1-5H,6-7H2,(H2,15,18)
InChIKey 
XOORHNDUDZACHC-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)