Ligand profile

CHEMBL5559582

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₃H₂₆N₆O₅S₂
pchembl 7.68 ~20.9 nM
Mol. weight 530.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5559582
UniProt (similar protein)
Q99497
pchembl
7.680 (~20.9 nM)
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.63 Da
LogP (Crippen) 1.10
H-bond donors 1
H-bond acceptors 9
TPSA 135.94 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 36
Fraction sp³ C 0.48
Formula C₂₃H₂₆N₆O₅S₂

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 1.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.6
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 135.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(S(=O)(=O)N4CCOCC4)c2)CC3)C1
InChI 
InChI=1S/C23H26N6O5S2/c24-15-27-6-4-17(13-27)21(30)26-23-25-19-5-7-28(14-20(19)35-23)22(31)16-2-1-3-18(12-16)36(32,33)29-8-10-34-11-9-29/h1-3,12,17H,4-11,13-14H2,(H,25,26,30)/t17-/m1/s1
InChIKey 
OIDCEUZVEWFKMP-QGZVFWFLSA-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)