Ligand profile

TOE

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

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog PDB 4ioj UniProt Q2RM91 Formula C₇H₁₆O₄
Mol. weight 164.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TOE
PDB
4ioj
UniProt (similar protein)
Q2RM91
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 164.20 Da
LogP (Crippen) -0.34
H-bond donors 1
H-bond acceptors 4
TPSA 47.92 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₇H₁₆O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 47.9
  • −1 ≤ LogP ≤ 5 -0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 164.2
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 47.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCO
InChI 
InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
InChIKey 
JLGLQAWTXXGVEM-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
PF01268

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_RS00315.

PDB 8

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)