Ligand profile

JJT

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 C₁₂H₂₀N₄O₃
Mol. weight 268.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JJT
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 268.32 Da
LogP (Crippen) 0.02
H-bond donors 4
H-bond acceptors 4
TPSA 105.52 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.75
Formula C₁₂H₂₀N₄O₃

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 105.5
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.3
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 105.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O
InChI 
InChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKey 
ANYQJLWLEZXFBO-JTQLQIEISA-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)