Ligand profile

ZINC3825778

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₂H₂₈N₂O₂S
Tanimoto 1.00
Mol. weight 384.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3825778
UniProt (similar protein)
P48147
Tanimoto
1.000
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.55 Da
LogP (Crippen) 3.48
H-bond donors 0
H-bond acceptors 3
TPSA 40.62 Ų
Rotatable bonds 3
Aromatic rings 1 / 5
Heavy atoms 27
Fraction sp³ C 0.64
Formula C₂₂H₂₈N₂O₂S

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 40.6
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1
InChI 
InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1
InChIKey 
NXSXRIHXEQSYEZ-KNJMJIDISA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1086968
Homolog
P48147

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_01605.

PDB 4

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 49

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

Compound Similarity (Tanimoto)