Ligand profile

8LL

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

Bound to: KP13_04471 — putative hydrolase

Via homolog PDB 5y2y UniProt P0A3G3 Formula C₂₂H₃₄N₂O₄S
Mol. weight 422.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8LL
PDB
5y2y
UniProt (similar protein)
P0A3G3
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.59 Da
LogP (Crippen) 3.80
H-bond donors 1
H-bond acceptors 5
TPSA 67.87 Ų
Rotatable bonds 14
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.55
Formula C₂₂H₃₄N₂O₄S

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 67.9
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.6
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 67.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI 
InChI=1S/C22H34N2O4S/c1-4-5-6-7-15-27-17-18-28-16-14-23-29(25,26)22-13-9-10-19-20(22)11-8-12-21(19)24(2)3/h8-13,23H,4-7,14-18H2,1-3H3
InChIKey 
ZQDZHRAPTBKCCR-UHFFFAOYSA-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
PF00561

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_04471.

PDB 19

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)