Ligand profile

ZINC17484666

Virtual-screening candidate from ZINC.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt Q0P9J4 Formula C₂₂H₁₆N₄OS
Tanimoto 0.73
Mol. weight 384.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17484666
UniProt (similar protein)
Q0P9J4
Tanimoto
0.732
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.46 Da
LogP (Crippen) 4.95
H-bond donors 1
H-bond acceptors 5
TPSA 59.81 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₂H₁₆N₄OS

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 59.8
  • −1 ≤ LogP ≤ 5 4.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 4.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChI 
InChI=1S/C22H16N4OS/c27-21(24-17-10-9-15-5-1-2-6-16(15)11-17)12-26-20-8-4-3-7-18(20)25-22(26)19-13-28-14-23-19/h1-11,13-14H,12H2,(H,24,27)
InChIKey 
RVIVTVVRVLEHRM-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)