Ligand profile

CHEMBL3909931

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A031 Formula C₁₈H₁₅F₂NO₆
Mol. weight 379.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3909931
UniProt (similar protein)
P0A031
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.32 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 6
TPSA 97.08 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.22
Formula C₁₈H₁₅F₂NO₆

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 97.1
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.3
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2
InChI 
InChI=1S/C18H15F2NO6/c1-24-18(23)9-2-4-12-14(6-9)27-10(7-25-12)8-26-13-5-3-11(19)15(16(13)20)17(21)22/h2-6,10H,7-8H2,1H3,(H2,21,22)
InChIKey 
CTYGQQDNUSRRMA-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
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)