Ligand profile

ZINC27994196

Virtual-screening candidate from ZINC.

Bound to: VK055_1078 — short chain dehydrogenase family protein

Via homolog UniProt Q9HBL8 Formula C₁₈H₁₃F₃N₄O
Tanimoto 0.71
Mol. weight 358.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27994196
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 358.32 Da
LogP (Crippen) 4.49
H-bond donors 2
H-bond acceptors 4
TPSA 66.91 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.06
Formula C₁₈H₁₃F₃N₄O

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 66.9
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.3
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccn1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C18H13F3N4O/c19-18(20,21)12-5-3-6-13(11-12)24-16-14(7-4-10-23-16)17(26)25-15-8-1-2-9-22-15/h1-11H,(H,23,24)(H,22,25,26)
InChIKey 
CFJTXLLJJADQIE-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)