Ligand profile

S82

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

Bound to: KP13_00619 — Phosphatase

Via homolog PDB 3ant UniProt P34913 Formula C₂₀H₂₆N₄O₂
Mol. weight 354.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
S82
PDB
3ant
UniProt (similar protein)
P34913
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.45 Da
LogP (Crippen) 3.64
H-bond donors 1
H-bond acceptors 4
TPSA 71.26 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.55
Formula C₂₀H₂₆N₄O₂

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 71.3
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.5
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 71.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4
InChI 
InChI=1S/C20H26N4O2/c1-13(2)18-22-19(26-23-18)15-8-10-24(11-9-15)20(25)21-17-12-16(17)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKey 
WYQYSMZPAAVISB-SJORKVTESA-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_00619.

PDB 103

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)