Ligand profile

C8Y

Ligand co-crystallized with this exact protein (Protein Data Bank).

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

Direct evidence PDB 6b1f UniProt Q9F663 Formula C₇H₁₁N₃O₅S
Mol. weight 249.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
C8Y
PDB
6b1f
UniProt (this protein)
Q9F663
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.25 Da
LogP (Crippen) -1.18
H-bond donors 2
H-bond acceptors 6
TPSA 119.73 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.71
Formula C₇H₁₁N₃O₅S

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 119.7
  • −1 ≤ LogP ≤ 5 -1.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.2
  • LogP ≤ 5 -1.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 119.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N
InChI 
InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)
InChIKey 
QMRJJHLCVKRXGQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00144' '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 35

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 50

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

Compound Similarity (Tanimoto)