Ligand profile

CHEMBL138674

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₈H₃₅N₃O₄
pchembl 7.68 ~20.9 nM
Mol. weight 477.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL138674
UniProt (similar protein)
P48147
pchembl
7.680 (~20.9 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.61 Da
LogP (Crippen) 4.05
H-bond donors 1
H-bond acceptors 4
TPSA 78.95 Ų
Rotatable bonds 9
Aromatic rings 2 / 4
Heavy atoms 35
Fraction sp³ C 0.46
Formula C₂₈H₃₅N₃O₄

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 4.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.6
  • LogP ≤ 5 4.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 79.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1
InChI 
InChI=1S/C28H35N3O4/c32-26(15-5-2-8-16-29-28(34)35-21-22-11-3-1-4-12-22)31-20-24-14-7-6-13-23(24)19-25(31)27(33)30-17-9-10-18-30/h1,3-4,6-7,11-14,25H,2,5,8-10,15-21H2,(H,29,34)/t25-/m0/s1
InChIKey 
XPNPUOWNZFBGAY-VWLOTQADSA-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)