Ligand profile

CHEMBL5202220

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₄₀H₃₇N₁₁O₆S
Mol. weight 799.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5202220
UniProt (similar protein)
Q99497
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 799.87 Da
LogP (Crippen) 3.70
H-bond donors 5
H-bond acceptors 14
TPSA 249.45 Ų
Rotatable bonds 11
Aromatic rings 4 / 8
Heavy atoms 58
Fraction sp³ C 0.28
Formula C₄₀H₃₇N₁₁O₆S

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 249.4
  • −1 ≤ LogP ≤ 5 3.70
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 799.9
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 249.4
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)Cn2cc(CCCNC(=O)c4ccc(-c5c6ccc(=N)cc-6oc6cc(N)ccc56)c(C(=O)O)c4)nn2)CC3)C1
InChI 
InChI=1S/C40H37N11O6S/c41-21-49-12-9-23(17-49)38(54)46-40-45-31-10-13-50(19-34(31)58-40)35(52)20-51-18-26(47-48-51)2-1-11-44-37(53)22-3-6-27(30(14-22)39(55)56)36-28-7-4-24(42)15-32(28)57-33-16-25(43)5-8-29(33)36/h3-8,14-16,18,23,42H,1-2,9-13,17,19-20,43H2,(H,44,53)(H,55,56)(H,45,46,54)/t23-/m1/s1
InChIKey 
OXEZGBFVTPLTOK-HSZRJFAPSA-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)