Ligand profile

ZINC71769106

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P62623 Formula C₅H₁₃O₁₀P₃
Tanimoto 0.92
Mol. weight 326.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71769106
UniProt (similar protein)
P62623
Tanimoto
0.923
Target protein
HT085_RS00375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.07 Da
LogP (Crippen) 1.30
H-bond donors 4
H-bond acceptors 6
TPSA 159.82 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₅H₁₃O₁₀P₃

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 159.8
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.1
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 159.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C5H13O10P3/c1-5(2)3-4-13-17(9,10)15-18(11,12)14-16(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKey 
DEGBQHACSRPMKH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DMA
Homolog
P62623

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 17

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 11

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

Compound Similarity (Tanimoto)