Ligand profile

CHEMBL5085404

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt A5Z1V5 Formula C₁₉H₁₉F₅N₂O₂
pchembl 6.70 ~199.5 nM
Mol. weight 402.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5085404
UniProt (similar protein)
A5Z1V5
pchembl
6.700 (~199.5 nM)
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.36 Da
LogP (Crippen) 4.74
H-bond donors 2
H-bond acceptors 3
TPSA 64.35 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.32
Formula C₁₉H₁₉F₅N₂O₂

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 64.3
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.4
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 64.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C19H19F5N2O2/c1-2-4-13(26-12-6-3-5-11(9-12)19(22,23)24)10-28-15-8-7-14(20)16(17(15)21)18(25)27/h3,5-9,13,26H,2,4,10H2,1H3,(H2,25,27)/t13-/m1/s1
InChIKey 
ZDQMKFRLFDWUNG-CYBMUJFWSA-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
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)