Ligand profile

ZINC37866048

Virtual-screening candidate from ZINC.

Bound to: VK055_0826 — rieske [2Fe-2S] domain protein

Via homolog UniProt H9N289 Formula C₁₈H₂₂N₈O₄
Tanimoto 0.62
Mol. weight 414.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37866048
UniProt (similar protein)
H9N289
Tanimoto
0.625
Target protein
VK055_0826

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.43 Da
LogP (Crippen) -1.34
H-bond donors 0
H-bond acceptors 12
TPSA 123.64 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.44
Formula C₁₈H₂₂N₈O₄

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 123.6
  • −1 ≤ LogP ≤ 5 -1.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 414.4
  • LogP ≤ 5 -1.34
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 12
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 123.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(ncn2CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChI 
InChI=1S/C18H22N8O4/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3
InChIKey 
BKDUNBKPSNORLF-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
CFF
Homolog
H9N289

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_0826.

PDB 8

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)