Ligand profile

M11

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

Bound to: VK055_4546 — 2OG-Fe(II) oxygenase superfamily protein

Via homolog PDB 2vcm UniProt P05326 Formula C₁₅H₂₆N₂O₇S
Mol. weight 378.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M11
PDB
2vcm
UniProt (similar protein)
P05326
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.45 Da
LogP (Crippen) 0.02
H-bond donors 5
H-bond acceptors 7
TPSA 156.02 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.73
Formula C₁₅H₂₆N₂O₇S

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 156.0
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.4
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 156.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H](C(=O)O)N
InChI 
InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,11-,12+/m0/s1
InChIKey 
SEWFXDOLNMAGTP-FSZOTQKASA-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
PF03171' 'PF14226

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_4546.

PDB 31

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)