Ligand profile

MTL

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

Bound to: VK055_2774 — bacterial extracellular solute-binding family protein

Via homolog PDB 4rya UniProt B9JRF8 Formula C₆H₁₄O₆
Mol. weight 182.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MTL
PDB
4rya
UniProt (similar protein)
B9JRF8
Target protein
VK055_2774

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 182.17 Da
LogP (Crippen) -3.59
H-bond donors 6
H-bond acceptors 6
TPSA 121.38 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 1.00
Formula C₆H₁₄O₆

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 121.4
  • −1 ≤ LogP ≤ 5 -3.59
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 182.2
  • LogP ≤ 5 -3.59
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 121.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI 
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey 
FBPFZTCFMRRESA-KVTDHHQDSA-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
PF01547

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2774.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)