Ligand profile

ZINC95093215

Virtual-screening candidate from ZINC.

Bound to: VK055_2741 — lon protease (S16) C-terminal proteolytic domainprotein

Via homolog UniProt A0A059VAZ3 Formula C₁₉H₂₄N₄O₃
Tanimoto 0.71
Mol. weight 356.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95093215
UniProt (similar protein)
A0A059VAZ3
Tanimoto
0.712
Target protein
VK055_2741

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.43 Da
LogP (Crippen) 1.30
H-bond donors 3
H-bond acceptors 5
TPSA 104.21 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.37
Formula C₁₉H₂₄N₄O₃

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 104.2
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 104.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChI 
InChI=1S/C19H24N4O3/c1-13(2)10-17(24)23-18(25)15(11-14-6-4-3-5-7-14)22-19(26)16-12-20-8-9-21-16/h3-9,12-13,15,17,24H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m0/s1
InChIKey 
NEIDLJIPMZVISC-DOTOQJQBSA-N

Provenance

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

Method
LigQ nearest_k
Query
4KZ
Homolog
A0A059VAZ3

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2741.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)