Ligand profile

ZZ7

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

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

Direct evidence PDB 6xd7 UniProt Q9F663 Formula C₁₆H₂₁N₃O₅S
Mol. weight 367.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZZ7
PDB
6xd7
UniProt (this protein)
Q9F663
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.43 Da
LogP (Crippen) 0.15
H-bond donors 5
H-bond acceptors 6
TPSA 141.75 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.44
Formula C₁₆H₂₁N₃O₅S

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 141.8
  • −1 ≤ LogP ≤ 5 0.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.4
  • LogP ≤ 5 0.15
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 141.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
InChI 
InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1
InChIKey 
KDAWOPKDXRJNHV-MPPDQPJWSA-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)