Ligand profile

JSE

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03128 — Beta-lactamase CTX-M-2

Via homolog PDB 4xxr UniProt Q9L5C7 Formula C₂₂H₁₇N₂O₆RuS
Mol. weight 538.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JSE
PDB
4xxr
UniProt (similar protein)
Q9L5C7
Target protein
KP13_03128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 538.52 Da
LogP (Crippen) 0.25
H-bond donors 4
H-bond acceptors 6
TPSA 132.80 Ų
Rotatable bonds 8
Aromatic rings 0 / 11
Heavy atoms 32
Fraction sp³ C 0.41
Formula C₂₂H₁₇N₂O₆RuS

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 132.8
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 538.5
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 132.8
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)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=O)O)C
InChI 
InChI=1S/C17H17N2O6S.C5.Ru/c1-17(2)13(16(24)25)19-14(26-17)12(15(22)23)18-11(21)8-7-10(20)9-5-3-4-6-9;1-2-4-5-3-1;/h12-14,19H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);;/t12-,13-,14-;;/m0../s1
InChIKey 
IWDIXUJSODELCO-PAALKQLMSA-N

Provenance

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

Method
LigQ nearest_k
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_03128.

PDB 51

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

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)