Ligand profile

CHEMBL341749

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₅H₃₇N₃O₄
pchembl 7.26 ~55.0 nM
Mol. weight 443.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL341749
UniProt (similar protein)
P48147
pchembl
7.260 (~55.0 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.59 Da
LogP (Crippen) 3.65
H-bond donors 1
H-bond acceptors 4
TPSA 78.95 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 32
Fraction sp³ C 0.64
Formula C₂₅H₃₇N₃O₄

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 79.0
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.6
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 79.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
InChI 
InChI=1S/C25H37N3O4/c1-25(2,3)32-24(31)26-14-8-4-5-13-22(29)28-18-20-12-7-6-11-19(20)17-21(28)23(30)27-15-9-10-16-27/h6-7,11-12,21H,4-5,8-10,13-18H2,1-3H3,(H,26,31)/t21-/m0/s1
InChIKey 
GPMWAEARSGRRPQ-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00326' 'PF02897

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 99

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)