Ligand profile

ZINC3224463

Virtual-screening candidate from ZINC.

Bound to: VK055_1078 — short chain dehydrogenase family protein

Via homolog UniProt Q9HBL8 Formula C₂₁H₁₆F₃N₃O₃
Tanimoto 0.66
Mol. weight 415.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3224463
UniProt (similar protein)
Q9HBL8
Tanimoto
0.660
Target protein
VK055_1078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.37 Da
LogP (Crippen) 4.64
H-bond donors 2
H-bond acceptors 5
TPSA 80.32 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.10
Formula C₂₁H₁₆F₃N₃O₃

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 80.3
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.4
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 80.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1
InChI 
InChI=1S/C21H16F3N3O3/c22-21(23,24)14-6-4-9-16(12-14)27-19-17(10-5-11-25-19)20(29)30-13-18(28)26-15-7-2-1-3-8-15/h1-12H,13H2,(H,25,27)(H,26,28)
InChIKey 
FWTMZSJDWRSUCH-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
NFL
Homolog
Q9HBL8

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_1078.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)