Ligand profile

ZINC12655867

Virtual-screening candidate from ZINC.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A9A6 Formula C₂₈H₁₄O₈
Tanimoto 0.78
Mol. weight 478.41 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12655867
UniProt (similar protein)
P0A9A6
Tanimoto
0.778
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.41 Da
LogP (Crippen) 3.73
H-bond donors 4
H-bond acceptors 8
TPSA 149.20 Ų
Rotatable bonds 1
Aromatic rings 4 / 6
Heavy atoms 36
Fraction sp³ C 0.00
Formula C₂₈H₁₄O₈

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 149.2
  • −1 ≤ LogP ≤ 5 3.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.4
  • LogP ≤ 5 3.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 149.2
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)c2c(O)c(-c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)cc(O)c21
InChI 
InChI=1S/C28H14O8/c29-17-9-15(27(35)21-19(17)23(31)11-5-1-3-7-13(11)25(21)33)16-10-18(30)20-22(28(16)36)26(34)14-8-4-2-6-12(14)24(20)32/h1-10,29-30,35-36H
InChIKey 
MGZDNCWJINYJFH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
9TF
Homolog
P0A9A6

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 27

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)