Ligand profile

8P2

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

Bound to: KP13_04425 — Aryl-phospho-beta-D-glucosidase bglC

Via homolog PDB 5n6t UniProt Q08638 Formula C₇H₁₁N₂O₄⁺
Mol. weight 187.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8P2
PDB
5n6t
UniProt (similar protein)
Q08638
Target protein
KP13_04425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 187.17 Da
LogP (Crippen) -1.68
H-bond donors 3
H-bond acceptors 5
TPSA 101.37 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₇H₁₁N₂O₄⁺

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 101.4
  • −1 ≤ LogP ≤ 5 -1.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 187.2
  • LogP ≤ 5 -1.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 101.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C1C(C(C(C2C1O2)O)O)O)[N+]#N
InChI 
InChI=1S/C7H11N2O4/c8-9-1-2-3(10)4(11)5(12)7-6(2)13-7/h2-7,10-12H,1H2/q+1
InChIKey 
KCJIBVJCJMAQKE-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
PF00232

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_04425.

PDB 5

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)