Ligand profile

ZINC5699363

Virtual-screening candidate from ZINC.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A9A6 Formula C₁₄H₈O₈
Tanimoto 0.68
Mol. weight 304.21 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5699363
UniProt (similar protein)
P0A9A6
Tanimoto
0.680
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.21 Da
LogP (Crippen) 0.70
H-bond donors 6
H-bond acceptors 8
TPSA 155.52 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₄H₈O₈

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 155.5
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 304.2
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 155.5
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=C1c2c(O)cc(O)c(O)c2C(=O)c2c(O)cc(O)c(O)c21
InChI 
InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H
InChIKey 
MMRNCQMFQXTUGO-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)