Binder profile

L2S

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

Bound to: PA3717 — FkbP-type peptidyl-prolyl cis-trans isomerase

Via homolog PDB 2l2s UniProt Q3JK38 C14H19NOS
Mol. weight 249.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
L2S
PDB
2l2s
UniProt (similar protein)
Q3JK38
Target protein
PA3717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.38 Da
LogP (Crippen) 3.10
H-bond donors 0
H-bond acceptors 2
TPSA 20.31 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.50
Formula C14H19NOS

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 249.4
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)SCC(=O)N2CCCCC2
InChI 
InChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKey 
SHRAJQKNTTWFAA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00254

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3717.

PDB 10

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)