Ligand profile

ZI6

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog PDB 5xdu UniProt Q6GHP9 Formula C₁₈H₁₀BrF₅N₂O₃
Mol. weight 477.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZI6
PDB
5xdu
UniProt (similar protein)
Q6GHP9
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.18 Da
LogP (Crippen) 5.08
H-bond donors 1
H-bond acceptors 4
TPSA 78.35 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₈H₁₀BrF₅N₂O₃

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 78.4
  • −1 ≤ LogP ≤ 5 5.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 477.2
  • LogP ≤ 5 5.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1c2c(oc(n2)COc3ccc(c(c3F)C(=O)N)F)Br)C(F)(F)F
InChI 
InChI=1S/C18H10BrF5N2O3/c19-16-15(8-1-3-9(4-2-8)18(22,23)24)26-12(29-16)7-28-11-6-5-10(20)13(14(11)21)17(25)27/h1-6H,7H2,(H2,25,27)
InChIKey 
ONGPJYSSZQHFBU-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
PDB
Binding sites
PF00091

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 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 27

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)