Ligand profile

CAD

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

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog PDB 5yge UniProt O33289 Formula C₂H₇AsO₂
Mol. weight 138.00 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CAD
PDB
5yge
UniProt (similar protein)
O33289
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 138.00 Da
LogP (Crippen) 0.11
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 1.00
Formula C₂H₇AsO₂

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 37.3
  • −1 ≤ LogP ≤ 5 0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 138.0
  • LogP ≤ 5 0.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[As](=O)(C)O
InChI 
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
InChIKey 
OGGXGZAMXPVRFZ-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
PF00583

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_RS00130.

PDB 19

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)