Ligand profile

PPV

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

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog PDB 2x0k UniProt Q59263 Formula H₄O₇P₂
Mol. weight 177.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PPV
PDB
2x0k
UniProt (similar protein)
Q59263
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 177.97 Da
LogP (Crippen) -0.81
H-bond donors 4
H-bond acceptors 3
TPSA 124.29 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.00
Formula H₄O₇P₂

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 124.3
  • −1 ≤ LogP ≤ 5 -0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 178.0
  • LogP ≤ 5 -0.81
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OP(=O)(O)OP(=O)(O)O
InChI 
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKey 
XPPKVPWEQAFLFU-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
PF06574

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_RS00350.

PDB 2

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)