Ligand profile

MDD

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

Bound to: KP13_32248 — Beta-lactamase SHV-12

Direct evidence PDB 1tdg UniProt P0AD64 Formula C₃H₄O₂
Mol. weight 72.06 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MDD
PDB
1tdg
UniProt (this protein)
P0AD64
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 72.06 Da
LogP (Crippen) -0.23
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.33
Formula C₃H₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 34.1
  • −1 ≤ LogP ≤ 5 -0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 72.1
  • LogP ≤ 5 -0.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C=O)C=O
InChI 
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2
InChIKey 
WSMYVTOQOOLQHP-UHFFFAOYSA-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)