Ligand profile

CHEMBL62580

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₁H₂₅N₃O₂
pchembl 8.92 ~1.2 nM
Mol. weight 351.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL62580
UniProt (similar protein)
P48147
pchembl
8.920 (~1.2 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.45 Da
LogP (Crippen) 2.30
H-bond donors 0
H-bond acceptors 3
TPSA 64.41 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 26
Fraction sp³ C 0.57
Formula C₂₁H₂₅N₃O₂

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 64.4
  • −1 ≤ LogP ≤ 5 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 351.5
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChI 
InChI=1S/C21H25N3O2/c22-14-18-7-3-9-23(18)21(26)19-8-4-10-24(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19H,3-4,7-13H2/t18-,19-/m0/s1
InChIKey 
BPDMDQAKGPKONQ-OALUTQOASA-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)