Ligand profile

5R7

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

Bound to: KP13_01389 — Beta-lactamase OXA-9

Via homolog PDB 5ctn UniProt A8FFI9 Formula C₁₅H₂₆N₄O₆S₂
Mol. weight 422.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5R7
PDB
5ctn
UniProt (similar protein)
A8FFI9
Target protein
KP13_01389

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.53 Da
LogP (Crippen) -1.65
H-bond donors 5
H-bond acceptors 8
TPSA 171.18 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 27
Fraction sp³ C 0.80
Formula C₁₅H₂₆N₄O₆S₂

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 171.2
  • −1 ≤ LogP ≤ 5 -1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.5
  • LogP ≤ 5 -1.65
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 171.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)CNS(=O)(=O)N
InChI 
InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14-/m1/s1
InChIKey 
RBKUPZPTQNSPAV-QZOCKBNKSA-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
PF00905

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_01389.

PDB 5

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 48

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)