Ligand profile

ZINC170877414

Virtual-screening candidate from ZINC.

Bound to: VK055_1464 — putative 2Fe-2S cluster-containing protein

Via homolog UniProt Q92ZP9 Formula C₁₅H₂₅N₃O₂
Tanimoto 0.58
Mol. weight 279.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC170877414
UniProt (similar protein)
Q92ZP9
Tanimoto
0.581
Target protein
VK055_1464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.38 Da
LogP (Crippen) 0.55
H-bond donors 0
H-bond acceptors 3
TPSA 43.86 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.87
Formula C₁₅H₂₅N₃O₂

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 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 279.4
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 43.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC[C@H]1C(=O)N1CCN(C(=O)C2CCC2)CC1
InChI 
InChI=1S/C15H25N3O2/c1-16-7-3-6-13(16)15(20)18-10-8-17(9-11-18)14(19)12-4-2-5-12/h12-13H,2-11H2,1H3/t13-/m0/s1
InChIKey 
BIUBPDVKLAPJPB-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
3BY
Homolog
Q92ZP9

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_1464.

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)