Ligand profile

ZINC3861633

Virtual-screening candidate from ZINC.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A9A6 Formula C₁₄H₈O₅
Tanimoto 1.00
Mol. weight 256.21 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3861633
UniProt (similar protein)
P0A9A6
Tanimoto
1.000
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.21 Da
LogP (Crippen) 1.58
H-bond donors 3
H-bond acceptors 5
TPSA 94.83 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₄H₈O₅

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 94.8
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.2
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 94.8
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(O)cc(O)c21
InChI 
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
InChIKey 
BBNQQADTFFCFGB-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)