Ligand profile

ZINC34661063

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P62623 Formula C₁₀H₂₁O₁₀P₃
Tanimoto 0.68
Mol. weight 394.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34661063
UniProt (similar protein)
P62623
Tanimoto
0.676
Target protein
HT085_RS00375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.19 Da
LogP (Crippen) 3.02
H-bond donors 4
H-bond acceptors 6
TPSA 159.82 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.60
Formula C₁₀H₂₁O₁₀P₃

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 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.2
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 159.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C10H21O10P3/c1-9(2)5-4-6-10(3)7-8-18-22(14,15)20-23(16,17)19-21(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)(H2,11,12,13)/b10-7+
InChIKey 
KXWMBFDSASOMND-JXMROGBWSA-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)