Ligand profile

12P

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

Bound to: HT085_RS00300 — 4-hydroxyphenylacetate 3-monooxygenase, reductase component

Via homolog PDB 2ecu UniProt Q5SJP7 Formula C₂₄H₅₀O₁₃
Mol. weight 546.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
12P
PDB
2ecu
UniProt (similar protein)
Q5SJP7
Target protein
HT085_RS00300

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 546.65 Da
LogP (Crippen) -0.85
H-bond donors 2
H-bond acceptors 13
TPSA 141.99 Ų
Rotatable bonds 34
Aromatic rings 0 / 0
Heavy atoms 37
Fraction sp³ C 1.00
Formula C₂₄H₅₀O₁₃

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 142.0
  • −1 ≤ LogP ≤ 5 -0.85
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 546.7
  • LogP ≤ 5 -0.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 34
  • TPSA ≤ 140 Ų 142.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
InChI 
InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
InChIKey 
WRZXKWFJEFFURH-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
PF01613

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_RS00300.

PDB 1

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)