Ligand profile

8HS

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

Bound to: VK055_5026 — 6-phosphogluconate dehydrogenase

Via homolog PDB 5uq9 UniProt P52209 Formula C₇H₁₄NO₈P
Mol. weight 271.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8HS
PDB
5uq9
UniProt (similar protein)
P52209
Target protein
VK055_5026

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.16 Da
LogP (Crippen) -0.88
H-bond donors 4
H-bond acceptors 6
TPSA 134.55 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.86
Formula C₇H₁₄NO₈P

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 134.6
  • −1 ≤ LogP ≤ 5 -0.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.2
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 134.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(O[C@@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C
InChI 
InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
InChIKey 
DVFAQEVWJBLFDS-RFZPGFLSSA-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
PF00393' 'PF03446

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_5026.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 4

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)