Ligand profile

CHEMBL1091971

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04286 — Isoaspartyl peptidase

Via homolog UniProt Q9H6P5 Formula C₁₃H₁₄As₂O₆
Mol. weight 416.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1091971
UniProt (similar protein)
Q9H6P5
Target protein
KP13_04286

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.09 Da
LogP (Crippen) -1.60
H-bond donors 4
H-bond acceptors 2
TPSA 115.06 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.08
Formula C₁₃H₁₄As₂O₆

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 115.1
  • −1 ≤ LogP ≤ 5 -1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.1
  • LogP ≤ 5 -1.60
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChI 
InChI=1S/C13H14As2O6/c16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21/h1-8H,9H2,(H2,16,17,18)(H2,19,20,21)
InChIKey 
LONYFCOVHHQLGM-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
ChEMBL
Activity
Active
Binding sites
PF01112

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04286.

PDB 5

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 46

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

Compound Similarity (Tanimoto)