Ligand profile

ZINC5575424

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00085 — triose-phosphate isomerase

Via homolog UniProt Q6GIL6 Formula C₃H₅O₈P
Tanimoto 0.52
Mol. weight 200.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5575424
UniProt (similar protein)
Q6GIL6
Tanimoto
0.520
Target protein
HT085_RS00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.04 Da
LogP (Crippen) -1.37
H-bond donors 4
H-bond acceptors 4
TPSA 141.36 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.33
Formula C₃H₅O₈P

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 141.4
  • −1 ≤ LogP ≤ 5 -1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.0
  • LogP ≤ 5 -1.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 141.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(OP(=O)(O)O)C(=O)O
InChI 
InChI=1S/C3H5O8P/c4-2(5)1(3(6)7)11-12(8,9)10/h1H,(H,4,5)(H,6,7)(H2,8,9,10)
InChIKey 
JDJWRHWGRXRSDT-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
2PG
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)