Ligand profile

96A

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

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

Via homolog PDB 5q09 UniProt P09467 Formula C₁₅H₁₈BrN₅O₅S₂
Mol. weight 492.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
96A
PDB
5q09
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.38 Da
LogP (Crippen) 2.40
H-bond donors 4
H-bond acceptors 7
TPSA 152.51 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.27
Formula C₁₅H₁₈BrN₅O₅S₂

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 152.5
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 492.4
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 152.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)N)Br
InChI 
InChI=1S/C15H18BrN5O5S2/c1-8-5-13(27-10(8)3-4-26-2)28(24,25)21-15(23)20-12-7-9(16)6-11(18-12)19-14(17)22/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21,22,23)
InChIKey 
LBQKZXCDZYAHAH-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)