Ligand profile

CHEMBL5532418

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₆H₃₂N₆O₅S₂
Mol. weight 572.71 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5532418
UniProt (similar protein)
Q99497
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 572.71 Da
LogP (Crippen) 2.66
H-bond donors 1
H-bond acceptors 9
TPSA 135.94 Ų
Rotatable bonds 6
Aromatic rings 2 / 5
Heavy atoms 39
Fraction sp³ C 0.54
Formula C₂₆H₃₂N₆O₅S₂

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 135.9
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 572.7
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 135.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)N2CCc3nc(NC(=O)[C@@H]4CCN(C#N)C4)sc3C2)cc1S(=O)(=O)N1CCCCCC1
InChI 
InChI=1S/C26H32N6O5S2/c1-37-21-7-6-18(14-23(21)39(35,36)32-10-4-2-3-5-11-32)25(34)31-13-9-20-22(16-31)38-26(28-20)29-24(33)19-8-12-30(15-19)17-27/h6-7,14,19H,2-5,8-13,15-16H2,1H3,(H,28,29,33)/t19-/m1/s1
InChIKey 
UOJCUTVCEASLBA-LJQANCHMSA-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
Activity
Active
Binding sites
PF01965

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_01084.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 37

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)