Ligand profile

95V

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

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

Via homolog PDB 5q06 UniProt P09467 Formula C₁₄H₁₁BrN₄O₃S₃
Mol. weight 459.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
95V
PDB
5q06
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.37 Da
LogP (Crippen) 3.85
H-bond donors 2
H-bond acceptors 7
TPSA 101.05 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.07
Formula C₁₄H₁₁BrN₄O₃S₃

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 101.0
  • −1 ≤ LogP ≤ 5 3.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 459.4
  • LogP ≤ 5 3.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 101.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
InChI 
InChI=1S/C14H11BrN4O3S3/c1-8-17-11(7-23-8)9-2-4-10(5-3-9)25(21,22)19-13(20)18-14-16-6-12(15)24-14/h2-7H,1H3,(H2,16,18,19,20)
InChIKey 
PBJUIJVIZOCYKR-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)