Ligand profile

8AR

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

Bound to: KP13_00030 — Phosphate-binding protein pstS

Via homolog PDB 4f18 UniProt C3K8K1 Formula HAsO₄²⁻
Mol. weight 139.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8AR
PDB
4f18
UniProt (similar protein)
C3K8K1
Target protein
KP13_00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 139.93 Da
LogP (Crippen) -3.43
H-bond donors 1
H-bond acceptors 3
TPSA 83.42 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula HAsO₄²⁻

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 83.4
  • −1 ≤ LogP ≤ 5 -3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 139.9
  • LogP ≤ 5 -3.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 83.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[As](=O)([O-])[O-]
InChI 
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2
InChIKey 
DJHGAFSJWGLOIV-UHFFFAOYSA-L

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
PF12849

External resources

Open this ligand in third-party databases and cheminformatics tools.