Ligand profile

ZINC409444128

Virtual-screening candidate from ZINC.

Bound to: VK055_1874 — carbon-nitrogen hydrolase family protein

Via homolog UniProt G7ITU5 Formula C₁₁H₂₂F₃N
Tanimoto 0.50
Mol. weight 225.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC409444128
UniProt (similar protein)
G7ITU5
Tanimoto
0.500
Target protein
VK055_1874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.30 Da
LogP (Crippen) 4.02
H-bond donors 1
H-bond acceptors 1
TPSA 26.02 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₁H₂₂F₃N

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 26.0
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.3
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 26.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCCCCCC(F)(F)F
InChI 
InChI=1S/C11H22F3N/c12-11(13,14)9-7-5-3-1-2-4-6-8-10-15/h1-10,15H2
InChIKey 
ZNKSALYAFKQWMG-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
N2P
Homolog
G7ITU5

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_1874.

PDB 8

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 24

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

Compound Similarity (Tanimoto)