Ligand profile

95G

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

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

Via homolog PDB 5q01 UniProt P09467 Formula C₁₄H₁₀BrCl₂N₅O₄S₂
Mol. weight 527.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
95G
PDB
5q01
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 527.21 Da
LogP (Crippen) 4.25
H-bond donors 2
H-bond acceptors 8
TPSA 115.21 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.07
Formula C₁₄H₁₀BrCl₂N₅O₄S₂

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 115.2
  • −1 ≤ LogP ≤ 5 4.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 527.2
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 115.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(c(c(n1)Cl)Cl)Oc2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
InChI 
InChI=1S/C14H10BrCl2N5O4S2/c1-22-12(10(16)11(17)20-22)26-7-2-4-8(5-3-7)28(24,25)21-13(23)19-14-18-6-9(15)27-14/h2-6H,1H3,(H2,18,19,21,23)
InChIKey 
PRZBYMWCBKOTJZ-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)