Ligand profile

ZINC881607888

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q92ZP9 Formula C₁₁H₁₉FN₂O
Tanimoto 0.60
Mol. weight 214.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC881607888
UniProt (similar protein)
Q92ZP9
Tanimoto
0.600
Target protein
VK055_1464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.28 Da
LogP (Crippen) 1.04
H-bond donors 0
H-bond acceptors 2
TPSA 23.55 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.91
Formula C₁₁H₁₉FN₂O

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 23.6
  • −1 ≤ LogP ≤ 5 1.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.3
  • LogP ≤ 5 1.04
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 23.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC[C@H]1C(=O)N1CCC(F)CC1
InChI 
InChI=1S/C11H19FN2O/c1-13-6-2-3-10(13)11(15)14-7-4-9(12)5-8-14/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKey 
BZYAWVSCBXVOHL-JTQLQIEISA-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)