Ligand profile

ZINC255949716

Virtual-screening candidate from ZINC.

Bound to: VK055_1078 — short chain dehydrogenase family protein

Via homolog UniProt Q9HBL8 Formula C₂₀H₁₅F₃N₄O₂
Tanimoto 0.67
Mol. weight 400.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC255949716
UniProt (similar protein)
Q9HBL8
Tanimoto
0.667
Target protein
VK055_1078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.36 Da
LogP (Crippen) 4.20
H-bond donors 3
H-bond acceptors 4
TPSA 97.11 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.05
Formula C₂₀H₁₅F₃N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 97.1
  • −1 ≤ LogP ≤ 5 4.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.4
  • LogP ≤ 5 4.20
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1cccc(NC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChI 
InChI=1S/C20H15F3N4O2/c21-20(22,23)13-5-2-7-15(11-13)26-18-16(8-3-9-25-18)19(29)27-14-6-1-4-12(10-14)17(24)28/h1-11H,(H2,24,28)(H,25,26)(H,27,29)
InChIKey 
FGGPHVZNYDUIQI-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)