Ligand profile

ZINC109967980

Virtual-screening candidate from ZINC.

Bound to: VK055_1078 — short chain dehydrogenase family protein

Via homolog UniProt Q9HBL8 Formula C₁₂H₈BrF₃N₂
Tanimoto 0.67
Mol. weight 317.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC109967980
UniProt (similar protein)
Q9HBL8
Tanimoto
0.674
Target protein
VK055_1078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.11 Da
LogP (Crippen) 4.61
H-bond donors 1
H-bond acceptors 2
TPSA 24.92 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₂H₈BrF₃N₂

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 24.9
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.1
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 24.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1cccc(Nc2ncccc2Br)c1
InChI 
InChI=1S/C12H8BrF3N2/c13-10-5-2-6-17-11(10)18-9-4-1-3-8(7-9)12(14,15)16/h1-7H,(H,17,18)
InChIKey 
AYNXJMXMMODPNC-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)