Ligand profile

ZINC2516261

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P12614 Formula C₁₈H₂₄N₂O₄S
Tanimoto 0.51
Mol. weight 364.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2516261
UniProt (similar protein)
P12614
Tanimoto
0.514
Target protein
KP13_04425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.47 Da
LogP (Crippen) 2.83
H-bond donors 2
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.39
Formula C₁₈H₂₄N₂O₄S

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.

  • TPSA ≤ 90 Ų 86.7
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.5
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)O)cccc12
InChI 
InChI=1S/C18H24N2O4S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)25(23,24)19-13-5-3-4-12-18(21)22/h6-11,19H,3-5,12-13H2,1-2H3,(H,21,22)
InChIKey 
GDDXNKVUNINOBA-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL402127
Homolog
P12614

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 6

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 4

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

Compound Similarity (Tanimoto)