Ligand profile

CHEMBL5483057

Bioactivity data from ChEMBL measured on this exact protein.

Bound to: KP13_06703 — Carbepenem-hydrolyzing beta-lactamase KPC2

Direct evidence UniProt Q9F663 Formula C₆H₁₁N₃O₇S₂
pchembl 7.36 ~43.7 nM
Mol. weight 301.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5483057
UniProt (this protein)
Q9F663
pchembl
7.360 (~43.7 nM)
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.30 Da
LogP (Crippen) -1.76
H-bond donors 2
H-bond acceptors 6
TPSA 147.31 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₆H₁₁N₃O₇S₂

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 147.3
  • −1 ≤ LogP ≤ 5 -1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 -1.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 147.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI 
InChI=1S/C6H11N3O7S2/c7-17(11,12)5-2-1-4-3-8(5)6(10)9(4)16-18(13,14)15/h4-5H,1-3H2,(H2,7,11,12)(H,13,14,15)/t4-,5?/m1/s1
InChIKey 
NLEITSYRXIIDFH-CNZKWPKMSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF13354

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_06703.

PDB 36

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

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)