Ligand profile

ZINC3966153

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9F663 Formula C₇H₁₁N₃O₆S
Tanimoto 1.00
Mol. weight 265.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3966153
UniProt (similar protein)
Q9F663
Tanimoto
1.000
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.25 Da
LogP (Crippen) -1.53
H-bond donors 2
H-bond acceptors 5
TPSA 130.24 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.71
Formula C₇H₁₁N₃O₆S

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 130.2
  • −1 ≤ LogP ≤ 5 -1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.2
  • LogP ≤ 5 -1.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 130.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChI 
InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5-/m0/s1
InChIKey 
NDCUAPJVLWFHHB-WHFBIAKZSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL1689063
Homolog
Q9F663

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 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)