Ligand profile

ZINC4404481

Virtual-screening candidate from ZINC.

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog UniProt P0A9A6 Formula C₁₄H₇ClO₄
Tanimoto 0.70
Mol. weight 274.66 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4404481
UniProt (similar protein)
P0A9A6
Tanimoto
0.700
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.66 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₄H₇ClO₄

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 74.6
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.7
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.6
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(Cl)cc(O)c21
InChI 
InChI=1S/C14H7ClO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H
InChIKey 
UJCPMVFRZRPROL-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)