Ligand profile

ZINC14982711

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P12614 Formula C₂₃H₃₄N₂O₄S
Tanimoto 0.51
Mol. weight 434.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14982711
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 434.60 Da
LogP (Crippen) 4.78
H-bond donors 2
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 14
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.52
Formula C₂₃H₃₄N₂O₄S

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 4.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.6
  • LogP ≤ 5 4.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • 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)NCCCCCCCCCCC(=O)O)cccc12
InChI 
InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
InChIKey 
CEPGVMDMVJGHFQ-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)