Ligand profile

ZINC43763716

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00125 — prolyl oligopeptidase family serine peptidase

Via homolog UniProt Q9X6R4 Formula C₁₉H₂₄N₂O₅
Tanimoto 0.71
Mol. weight 360.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43763716
UniProt (similar protein)
Q9X6R4
Tanimoto
0.714
Target protein
HT085_RS00125

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.41 Da
LogP (Crippen) 1.95
H-bond donors 0
H-bond acceptors 5
TPSA 76.15 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.53
Formula C₁₉H₂₄N₂O₅

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 76.2
  • −1 ≤ LogP ≤ 5 1.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 1.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI 
InChI=1S/C19H24N2O5/c1-25-18(23)16-10-6-11-20(16)17(22)15-9-5-12-21(15)19(24)26-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKey 
KALWJAOLQCJRJQ-HOTGVXAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
ZPR
Homolog
Q9X6R4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00125.

PDB 2

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

Ligand PDB entry

ChEMBL 13

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)