Ligand profile

FME

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

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog PDB 5mdv UniProt P07012 Formula C₆H₁₁NO₃S
Mol. weight 177.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FME
PDB
5mdv
UniProt (similar protein)
P07012
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 177.23 Da
LogP (Crippen) -0.06
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.67
Formula C₆H₁₁NO₃S

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 66.4
  • −1 ≤ LogP ≤ 5 -0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 177.2
  • LogP ≤ 5 -0.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@@H](C(=O)O)NC=O
InChI 
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey 
PYUSHNKNPOHWEZ-YFKPBYRVSA-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
PF00472

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_01463.

ZINC 50

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

Compound Similarity (Tanimoto)