Ligand profile

2MM

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

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog PDB 3cjq UniProt Q84BQ9 Formula C₇H₁₅NO₂S
Mol. weight 177.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2MM
PDB
3cjq
UniProt (similar protein)
Q84BQ9
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 177.27 Da
LogP (Crippen) 0.75
H-bond donors 1
H-bond acceptors 3
TPSA 40.54 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.86
Formula C₇H₁₅NO₂S

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 40.5
  • −1 ≤ LogP ≤ 5 0.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 177.3
  • LogP ≤ 5 0.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@@H](CCSC)C(=O)O
InChI 
InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKey 
FLEXUHXAXRFRAU-LURJTMIESA-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
PF06325

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00220.

PDB 5

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)