Ligand profile

CHEMBL318284

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₉H₃₁N₃O₆
pchembl 9.55 ~0.3 nM
Mol. weight 517.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL318284
UniProt (similar protein)
P48147
pchembl
9.550 (~0.3 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 517.58 Da
LogP (Crippen) 4.37
H-bond donors 0
H-bond acceptors 7
TPSA 102.18 Ų
Rotatable bonds 9
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.38
Formula C₂₉H₃₁N₃O₆

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 102.2
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 517.6
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 102.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI 
InChI=1S/C29H31N3O6/c33-27(24-17-23(38-30-24)20-36-18-21-9-3-1-4-10-21)25-13-7-15-31(25)28(34)26-14-8-16-32(26)29(35)37-19-22-11-5-2-6-12-22/h1-6,9-12,17,25-26H,7-8,13-16,18-20H2/t25-,26-/m0/s1
InChIKey 
QVVDNCZGGYXLLJ-UIOOFZCWSA-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)