Ligand profile

CHEMBL5219519

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P41498 Formula C₉H₉Br₂NO₄S
pchembl 7.21 ~61.7 nM
Mol. weight 387.05 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5219519
UniProt (similar protein)
P41498
pchembl
7.210 (~61.7 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 387.05 Da
LogP (Crippen) 2.35
H-bond donors 2
H-bond acceptors 3
TPSA 83.47 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.22
Formula C₉H₉Br₂NO₄S

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 83.5
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 387.0
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br
InChI 
InChI=1S/C9H9Br2NO4S/c1-5-7(10)2-6(3-8(5)11)12-9(13)4-17(14,15)16/h2-3H,4H2,1H3,(H,12,13)(H,14,15,16)
InChIKey 
PGYFUNHIFMBZCB-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
PF01451

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 99

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)