Ligand profile

ZINC37127648

Virtual-screening candidate from ZINC.

Bound to: VK055_1078 — short chain dehydrogenase family protein

Via homolog UniProt Q9HBL8 Formula C₁₄H₁₂F₃N₃O₂
Tanimoto 0.71
Mol. weight 311.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37127648
UniProt (similar protein)
Q9HBL8
Tanimoto
0.708
Target protein
VK055_1078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.26 Da
LogP (Crippen) 3.14
H-bond donors 2
H-bond acceptors 4
TPSA 63.25 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.14
Formula C₁₄H₁₂F₃N₃O₂

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 63.2
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.3
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CONC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C14H12F3N3O2/c1-22-20-13(21)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKey 
PZUYHTIEGKYJEJ-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)