Ligand profile

ZINC23144061

Virtual-screening candidate from ZINC.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt Q0P9J4 Formula C₂₁H₁₅F₃N₄O₂
Tanimoto 0.71
Mol. weight 412.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC23144061
UniProt (similar protein)
Q0P9J4
Tanimoto
0.707
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.37 Da
LogP (Crippen) 4.64
H-bond donors 1
H-bond acceptors 5
TPSA 69.04 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.10
Formula C₂₁H₁₅F₃N₄O₂

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 69.0
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.4
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
InChI 
InChI=1S/C21H15F3N4O2/c22-21(23,24)30-15-10-8-14(9-11-15)26-19(29)13-28-18-7-2-1-5-16(18)27-20(28)17-6-3-4-12-25-17/h1-12H,13H2,(H,26,29)
InChIKey 
JHKPBVMTGNVYSQ-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
C91
Homolog
Q0P9J4

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_2464.

PDB 13

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

Ligand PDB entry

ChEMBL 16

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)