Ligand profile

ZINC100620818

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00085 — triose-phosphate isomerase

Via homolog UniProt Q6GIL6 Formula C₉H₁₉O₁₁P
Tanimoto 0.53
Mol. weight 334.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100620818
UniProt (similar protein)
Q6GIL6
Tanimoto
0.531
Target protein
HT085_RS00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.21 Da
LogP (Crippen) -4.34
H-bond donors 8
H-bond acceptors 10
TPSA 197.37 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₉H₁₉O₁₁P

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 197.4
  • −1 ≤ LogP ≤ 5 -4.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 334.2
  • LogP ≤ 5 -4.34
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 197.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[P@@](O)(OC[C@H](O)CO)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7+,8+,9-/m1/s1
InChIKey 
BMVUIWJCUQSHLZ-SLDVFWOTSA-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)