Ligand profile

0CH

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

Bound to: HT085_RS00375 — 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

Via homolog PDB 3uv6 UniProt P62623 Formula C₄H₁₂O₈P₂
Mol. weight 250.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0CH
PDB
3uv6
UniProt (similar protein)
P62623
Target protein
HT085_RS00375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.08 Da
LogP (Crippen) -0.01
H-bond donors 4
H-bond acceptors 5
TPSA 133.52 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₄H₁₂O₈P₂

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 133.5
  • −1 ≤ LogP ≤ 5 -0.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.1
  • LogP ≤ 5 -0.01
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 133.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCOP(=O)(O)OP(=O)(O)O)CO
InChI 
InChI=1S/C4H12O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h5H,1-4H2,(H,9,10)(H2,6,7,8)
InChIKey 
OLLDOFHGCGXIPA-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
PF02401

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_RS00375.

PDB 16

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 12

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

Compound Similarity (Tanimoto)