Ligand profile

ZINC23257111

Virtual-screening candidate from ZINC.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₁H₂₃N₃O₂
Tanimoto 0.69
Mol. weight 349.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC23257111
UniProt (similar protein)
Q99497
Tanimoto
0.692
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.43 Da
LogP (Crippen) 2.03
H-bond donors 0
H-bond acceptors 4
TPSA 43.86 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₂₁H₂₃N₃O₂

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 43.9
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.4
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 43.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(=O)N(CN2CCN(CCc3ccccc3)CC2)c2ccccc21
InChI 
InChI=1S/C21H23N3O2/c25-20-18-8-4-5-9-19(18)24(21(20)26)16-23-14-12-22(13-15-23)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKey 
HZMUYCCRFBMFQE-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
73F
Homolog
Q99497

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 38

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)