Ligand profile

HDX

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

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog PDB 3ohi UniProt A8B2U2 Formula C₈H₁₃NO₉P₂
Mol. weight 329.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HDX
PDB
3ohi
UniProt (similar protein)
A8B2U2
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.14 Da
LogP (Crippen) -0.66
H-bond donors 5
H-bond acceptors 6
TPSA 166.52 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.38
Formula C₈H₁₃NO₉P₂

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 166.5
  • −1 ≤ LogP ≤ 5 -0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.1
  • LogP ≤ 5 -0.66
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 166.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O
InChI 
InChI=1S/C8H13NO9P2/c10-7-6(2-4-18-20(15,16)17)1-3-9(8(7)11)5-19(12,13)14/h1,3,10H,2,4-5H2,(H2,12,13,14)(H2,15,16,17)
InChIKey 
RMAJJEZWSTVCSS-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
PF01116

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 5

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)