Ligand profile

CHEMBL3942054

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1677 — tyrosine phosphatase family protein

Via homolog UniProt A0A045ISB3 Formula C₂₅H₁₇Br₂N₃O₅S₂
pchembl 6.10 ~794.3 nM
Mol. weight 663.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3942054
UniProt (similar protein)
A0A045ISB3
pchembl
6.100 (~794.3 nM)
Target protein
VK055_1677

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 663.37 Da
LogP (Crippen) 6.62
H-bond donors 2
H-bond acceptors 6
TPSA 118.37 Ų
Rotatable bonds 7
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.00
Formula C₂₅H₁₇Br₂N₃O₅S₂

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 118.4
  • −1 ≤ LogP ≤ 5 6.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 663.4
  • LogP ≤ 5 6.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(Br)c4)ccc3o2)cc1)c1cccc(Br)c1
InChI 
InChI=1S/C25H17Br2N3O5S2/c26-17-3-1-5-21(13-17)36(31,32)29-19-9-7-16(8-10-19)25-28-23-15-20(11-12-24(23)35-25)30-37(33,34)22-6-2-4-18(27)14-22/h1-15,29-30H
InChIKey 
XGTSPHSPZZFHEX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF13350

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_1677.

ChEMBL 75

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)