Binder profile

FME

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

Bound to: PA5470 — peptide chain release factor-like protein

Via homolog PDB 5mdv UniProt P07012 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
PA5470

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.

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 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00472

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5470.

ZINC 50

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

Compound Similarity (Tanimoto)