Ligand profile

ZINC1680142

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00085 — triose-phosphate isomerase

Via homolog UniProt Q6GIL6 Formula C₆H₁₃O₆P
Tanimoto 0.53
Mol. weight 212.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1680142
UniProt (similar protein)
Q6GIL6
Tanimoto
0.533
Target protein
HT085_RS00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.14 Da
LogP (Crippen) -0.34
H-bond donors 3
H-bond acceptors 4
TPSA 96.22 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.67
Formula C₆H₁₃O₆P

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 96.2
  • −1 ≤ LogP ≤ 5 -0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.1
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOC[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C6H13O6P/c1-2-3-11-4-6(7)5-12-13(8,9)10/h2,6-7H,1,3-5H2,(H2,8,9,10)/t6-/m1/s1
InChIKey 
GUTCDZUQWHIESF-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
G3P
Homolog
Q6GIL6

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_RS00085.

PDB 10

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)