Ligand profile

ZINC151750919

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₀H₂₁N₃O₃
Tanimoto 0.69
Mol. weight 351.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC151750919
UniProt (similar protein)
P48147
Tanimoto
0.691
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.41 Da
LogP (Crippen) 2.08
H-bond donors 1
H-bond acceptors 4
TPSA 79.37 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.30
Formula C₂₀H₂₁N₃O₃

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 79.4
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 351.4
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 79.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1
InChI 
InChI=1S/C20H21N3O3/c24-18(15-6-2-1-3-7-15)12-17-9-5-11-23(17)19(25)14-22-20(26)16-8-4-10-21-13-16/h1-4,6-8,10,13,17H,5,9,11-12,14H2,(H,22,26)/t17-/m1/s1
InChIKey 
PZNAJRSYPIKMHH-QGZVFWFLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2333023
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)