Ligand profile

I7B

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0461 — carbonate dehydratase carbonic anhydrase

Via homolog UniProt Q5TU56 Formula C₆H₈ClN₃O₄S₂
pchembl 6.12 ~758.6 nM
Mol. weight 285.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
I7B
UniProt (similar protein)
Q5TU56
pchembl
6.120 (~758.6 nM)
Target protein
VK055_0461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.73 Da
LogP (Crippen) -0.78
H-bond donors 3
H-bond acceptors 5
TPSA 146.34 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₆H₈ClN₃O₄S₂

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 146.3
  • −1 ≤ LogP ≤ 5 -0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.7
  • LogP ≤ 5 -0.78
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 146.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N
InChI 
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
InChIKey 
IHJCXVZDYSXXFT-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)