Ligand profile

ZINC5975509

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00085 — triose-phosphate isomerase

Via homolog UniProt Q6GIL6 Formula C₄H₁₁O₇P
Tanimoto 0.64
Mol. weight 202.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5975509
UniProt (similar protein)
Q6GIL6
Tanimoto
0.640
Target protein
HT085_RS00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.10 Da
LogP (Crippen) -2.19
H-bond donors 5
H-bond acceptors 5
TPSA 127.45 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 1.00
Formula C₄H₁₁O₇P

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 127.5
  • −1 ≤ LogP ≤ 5 -2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.1
  • LogP ≤ 5 -2.19
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m1/s1
InChIKey 
QRDCEYBRRFPBMZ-DMTCNVIQSA-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)