Ligand profile

MK7

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

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

Direct evidence PDB 6qw9 UniProt Q9F663 Formula C₁₂H₂₂N₄O₆S
Mol. weight 350.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MK7
PDB
6qw9
UniProt (this protein)
Q9F663
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.40 Da
LogP (Crippen) -1.83
H-bond donors 4
H-bond acceptors 7
TPSA 137.07 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 23
Fraction sp³ C 0.83
Formula C₁₂H₂₂N₄O₆S

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 137.1
  • −1 ≤ LogP ≤ 5 -1.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.4
  • LogP ≤ 5 -1.83
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 137.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC2
InChI 
InChI=1S/C12H22N4O6S/c17-8-16-7-10(15-22-23(19,20)21)1-2-11(16)12(18)14-9-3-5-13-6-4-9/h8-11,13,15H,1-7H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1
InChIKey 
VGHMECNLFQGIJM-MNOVXSKESA-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)