Ligand profile

96J

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog PDB 5q0b UniProt P09467 Formula C₁₂H₁₂BrN₃O₃S₂
Mol. weight 390.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
96J
PDB
5q0b
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.28 Da
LogP (Crippen) 3.03
H-bond donors 2
H-bond acceptors 5
TPSA 88.16 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.17
Formula C₁₂H₁₂BrN₃O₃S₂

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 88.2
  • −1 ≤ LogP ≤ 5 3.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 3.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br
InChI 
InChI=1S/C12H12BrN3O3S2/c1-7-4-3-5-9(6-7)21(18,19)16-12(17)14-11-10(13)8(2)15-20-11/h3-6H,1-2H3,(H2,14,16,17)
InChIKey 
VHHHRTHSENFAMN-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
PDB
Binding sites
PF00316

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_2839.

PDB 34

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 50

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

Compound Similarity (Tanimoto)