Ligand profile

TJ7

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

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

Via homolog PDB 6unb UniProt Q9L5C7 Formula C₁₆H₂₀N₂O₇S₂
Mol. weight 416.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TJ7
PDB
6unb
UniProt (similar protein)
Q9L5C7
Target protein
KP13_03128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.48 Da
LogP (Crippen) 0.47
H-bond donors 4
H-bond acceptors 8
TPSA 142.03 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.50
Formula C₁₆H₂₀N₂O₇S₂

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 142.0
  • −1 ≤ LogP ≤ 5 0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.5
  • LogP ≤ 5 0.47
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 142.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C
InChI 
InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1
InChIKey 
DGNYADVSOUQAEQ-LCFNMQHZSA-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)