Ligand profile

ZI7

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

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog PDB 5xdt UniProt Q6GHP9 Formula C₁₅H₈F₅N₃O₂S
Mol. weight 389.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZI7
PDB
5xdt
UniProt (similar protein)
Q6GHP9
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.31 Da
LogP (Crippen) 3.67
H-bond donors 1
H-bond acceptors 5
TPSA 78.10 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.13
Formula C₁₅H₈F₅N₃O₂S

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 78.1
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.3
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(c(c1OCc2nc3cc(cnc3s2)C(F)(F)F)F)C(=O)N)F
InChI 
InChI=1S/C15H8F5N3O2S/c16-7-1-2-9(12(17)11(7)13(21)24)25-5-10-23-8-3-6(15(18,19)20)4-22-14(8)26-10/h1-4H,5H2,(H2,21,24)
InChIKey 
ZVALMTAWSBJQSN-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)