Ligand profile

CHEMBL5559797

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₁H₁₉FN₈O₂S
pchembl 7.72 ~19.1 nM
Mol. weight 466.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5559797
UniProt (similar protein)
Q99497
pchembl
7.720 (~19.1 nM)
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.50 Da
LogP (Crippen) 1.80
H-bond donors 1
H-bond acceptors 9
TPSA 120.04 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 33
Fraction sp³ C 0.33
Formula C₂₁H₁₉FN₈O₂S

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 120.0
  • −1 ≤ LogP ≤ 5 1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.5
  • LogP ≤ 5 1.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 120.0
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)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChI 
InChI=1S/C21H19FN8O2S/c22-16-2-1-14(30-8-5-24-27-30)9-15(16)20(32)29-7-4-17-18(11-29)33-21(25-17)26-19(31)13-3-6-28(10-13)12-23/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H,25,26,31)/t13-/m1/s1
InChIKey 
VLGBFCNSBOLUFH-CYBMUJFWSA-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)