Ligand profile

ZINC1857789177

Virtual-screening candidate from ZINC.

Bound to: KP13_03192 — Periplasmic beta-glucosidase

Via homolog UniProt Q9XEI3 Formula C₁₈H₂₅NO₁₃
Tanimoto 0.69
Mol. weight 463.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857789177
UniProt (similar protein)
Q9XEI3
Tanimoto
0.690
Target protein
KP13_03192

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.39 Da
LogP (Crippen) -3.40
H-bond donors 7
H-bond acceptors 13
TPSA 221.67 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 32
Fraction sp³ C 0.67
Formula C₁₈H₂₅NO₁₃

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 221.7
  • −1 ≤ LogP ≤ 5 -3.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 463.4
  • LogP ≤ 5 -3.40
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 221.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)cc1
InChI 
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m0/s1
InChIKey 
IAYJZWFYUSNIPN-UOBBFYAISA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LAM
Homolog
Q9XEI3

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_03192.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)