Ligand profile

ZI1

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

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog PDB 6kvp UniProt Q6GHP9 Formula C₁₉H₁₂BrF₅N₂O₃
Mol. weight 491.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZI1
PDB
6kvp
UniProt (similar protein)
Q6GHP9
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.21 Da
LogP (Crippen) 5.64
H-bond donors 1
H-bond acceptors 4
TPSA 78.35 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.16
Formula C₁₉H₁₂BrF₅N₂O₃

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 5.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 491.2
  • LogP ≤ 5 5.64
  • 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 
C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F
InChI 
InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1
InChIKey 
VMZXYVWYPGADSK-MRVPVSSYSA-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)