Ligand profile

S94

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

Bound to: KP13_00619 — Phosphatase

Via homolog PDB 4x6y UniProt P34913 Formula C₂₁H₂₄N₂O₂
Mol. weight 336.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
S94
PDB
4x6y
UniProt (similar protein)
P34913
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.44 Da
LogP (Crippen) 3.80
H-bond donors 1
H-bond acceptors 2
TPSA 41.57 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.38
Formula C₂₁H₂₄N₂O₂

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 41.6
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 41.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4
InChI 
InChI=1S/C21H24N2O2/c24-21(22-20-15-19(20)16-7-3-1-4-8-16)23-13-11-18(12-14-23)25-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1
InChIKey 
SAKQSHLUPVUJDT-UXHICEINSA-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)