Ligand profile

CHEMBL318630

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₃₁H₃₅N₃O₅
pchembl 9.47 ~0.3 nM
Mol. weight 529.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL318630
UniProt (similar protein)
P48147
pchembl
9.470 (~0.3 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.64 Da
LogP (Crippen) 4.58
H-bond donors 0
H-bond acceptors 6
TPSA 92.95 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 39
Fraction sp³ C 0.42
Formula C₃₁H₃₅N₃O₅

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 92.9
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 529.6
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 92.9
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)CCCc1ccccc1
InChI 
InChI=1S/C31H35N3O5/c35-29(17-7-14-23-10-3-1-4-11-23)33-18-9-16-28(33)31(37)34-19-8-15-27(34)30(36)26-20-25(39-32-26)22-38-21-24-12-5-2-6-13-24/h1-6,10-13,20,27-28H,7-9,14-19,21-22H2/t27-,28-/m0/s1
InChIKey 
CJWVNHKDAQZJHN-NSOVKSMOSA-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)