Binder profile

MLT

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

Bound to: PA2250 — branched-chain alpha-keto acid dehydrogenase complex dihydrolipoyl dehydrogenase

Via homolog PDB 6cmz UniProt B4EEF2 C4H6O5
Mol. weight 134.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MLT
PDB
6cmz
UniProt (similar protein)
B4EEF2
Target protein
PA2250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 134.09 Da
LogP (Crippen) -1.09
H-bond donors 3
H-bond acceptors 3
TPSA 94.83 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.50
Formula C4H6O5

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 134.1
  • LogP ≤ 5 -1.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 94.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@H](C(=O)O)O)C(=O)O
InChI 
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKey 
BJEPYKJPYRNKOW-UWTATZPHSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02852

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA2250.

PDB 4

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

Ligand PDB entry

ChEMBL 5

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)