Ligand profile

0RJ

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

Bound to: KP13_32248 — Beta-lactamase SHV-12

Direct evidence PDB 4mbh UniProt P0AD64 Formula C₄H₈N₂O₃
Mol. weight 132.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0RJ
PDB
4mbh
UniProt (this protein)
P0AD64
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 132.12 Da
LogP (Crippen) -1.86
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.50
Formula C₄H₈N₂O₃

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 92.4
  • −1 ≤ LogP ≤ 5 -1.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 132.1
  • LogP ≤ 5 -1.86
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H](C(=O)O)N)NC=O
InChI 
InChI=1S/C4H8N2O3/c5-3(4(8)9)1-6-2-7/h2-3H,1,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey 
VJGQHMAKHZCYRV-VKHMYHEASA-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_32248.

PDB 43

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)