Ligand profile

CHEMBL7092

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0461 — carbonate dehydratase carbonic anhydrase

Via homolog UniProt O24855 Formula C₆H₇ClN₂O₂S
pchembl 6.42 ~380.2 nM
Mol. weight 206.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL7092
UniProt (similar protein)
O24855
pchembl
6.420 (~380.2 nM)
Target protein
VK055_0461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.65 Da
LogP (Crippen) 0.57
H-bond donors 2
H-bond acceptors 3
TPSA 86.18 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₆H₇ClN₂O₂S

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 86.2
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.7
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 86.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(S(N)(=O)=O)cc1Cl
InChI 
InChI=1S/C6H7ClN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)
InChIKey 
LFIOFZKZCDMGFG-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
PF00484

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_0461.

PDB 1

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

Ligand PDB entry

ChEMBL 54

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)