Ligand profile

ZINC13682999

Virtual-screening candidate from ZINC.

Bound to: KP13_32248 — Beta-lactamase SHV-12

Via homolog UniProt Q932Y6 Formula C₁₆H₂₂N₄O₂S₂
Tanimoto 1.00
Mol. weight 366.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13682999
UniProt (similar protein)
Q932Y6
Tanimoto
1.000
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.51 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 4
TPSA 73.80 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₄O₂S₂

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 73.8
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.5
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 73.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/[C@@H]2CC=CCC2)c1
InChI 
InChI=1S/C16H22N4O2S2/c1-20(2)24(21,22)15-10-6-9-14(11-15)18-16(23)19-17-12-13-7-4-3-5-8-13/h3-4,6,9-13H,5,7-8H2,1-2H3,(H2,18,19,23)/b17-12+/t13-/m1/s1
InChIKey 
WCYAIURDYHCKOE-LVLBFHFTSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3190779
Homolog
Q932Y6

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_32248.

PDB 44

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

Ligand PDB entry

ChEMBL 100

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)