Ligand profile

ZINC13737609

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₀H₂₆N₂O₂S
Tanimoto 0.74
Mol. weight 358.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13737609
UniProt (similar protein)
P48147
Tanimoto
0.741
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.51 Da
LogP (Crippen) 2.71
H-bond donors 0
H-bond acceptors 3
TPSA 40.62 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 25
Fraction sp³ C 0.60
Formula C₂₀H₂₆N₂O₂S

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 2.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 2.71
  • 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]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1
InChI 
InChI=1S/C20H26N2O2S/c23-19(12-15-7-8-16-5-1-2-6-17(16)11-15)22-14-25-13-18(22)20(24)21-9-3-4-10-21/h1-2,5-6,15,18H,3-4,7-14H2/t15-,18-/m0/s1
InChIKey 
SARANMZOEFGESB-YJBOKZPZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL291393
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)