Ligand profile

CHEMBL99305

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₄H₃₁N₃O₅Si
pchembl 9.35 ~0.4 nM
Mol. weight 469.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL99305
UniProt (similar protein)
P48147
pchembl
9.350 (~0.4 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 469.61 Da
LogP (Crippen) 3.19
H-bond donors 0
H-bond acceptors 6
TPSA 92.95 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.50
Formula C₂₄H₃₁N₃O₅Si

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 93.0
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 469.6
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
InChI 
InChI=1S/C24H31N3O5Si/c1-33(2,3)21-15-18(25-32-21)22(28)19-11-7-13-26(19)23(29)20-12-8-14-27(20)24(30)31-16-17-9-5-4-6-10-17/h4-6,9-10,15,19-20H,7-8,11-14,16H2,1-3H3/t19-,20-/m0/s1
InChIKey 
WUVKFOPZEMXIPF-PMACEKPBSA-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)