Binder profile

CAC

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

Bound to: PA1146 — iron-containing alcohol dehydrogenase

Via homolog PDB 1vhd UniProt Q9X022 C2H6AsO2-
Mol. weight 136.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CAC
PDB
1vhd
UniProt (similar protein)
Q9X022
Target protein
PA1146

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 136.99 Da
LogP (Crippen) -0.52
H-bond donors 0
H-bond acceptors 2
TPSA 40.13 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 1.00
Formula C2H6AsO2-

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 137.0
  • LogP ≤ 5 -0.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 40.1
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)/p-1
InChIKey 
OGGXGZAMXPVRFZ-UHFFFAOYSA-M

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00465

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1146.

PDB 4

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)