Ligand profile

ZINC13837024

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₅H₃₀N₂O₂
Tanimoto 1.00
Mol. weight 390.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13837024
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 390.53 Da
LogP (Crippen) 3.98
H-bond donors 0
H-bond acceptors 2
TPSA 40.62 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.44
Formula C₂₅H₃₀N₂O₂

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 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.5
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1
InChI 
InChI=1S/C25H30N2O2/c28-24(15-7-4-12-20-10-2-1-3-11-20)27-19-22-14-6-5-13-21(22)18-23(27)25(29)26-16-8-9-17-26/h1-3,5-6,10-11,13-14,23H,4,7-9,12,15-19H2/t23-/m0/s1
InChIKey 
SPXZUFLGMAOBOM-QHCPKHFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL422281
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)