Ligand profile

ZINC2382436665

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P41498 Formula C₈H₈Br₂N₂O₄S
Tanimoto 1.00
Mol. weight 388.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382436665
UniProt (similar protein)
P41498
Tanimoto
1.000
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.04 Da
LogP (Crippen) 2.44
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.12
Formula C₈H₈Br₂N₂O₄S

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 95.5
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.0
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChI 
InChI=1S/C8H8Br2N2O4S/c1-4-6(9)2-5(3-7(4)10)11-8(13)12-17(14,15)16/h2-3H,1H3,(H2,11,12,13)(H,14,15,16)
InChIKey 
XBWKZLBEUSPLFY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5218807
Homolog
P41498

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_5016.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)