Ligand profile

ZINC46084891

Virtual-screening candidate from ZINC.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt Q0P9J4 Formula C₁₉H₁₅N₅O
Tanimoto 0.74
Mol. weight 329.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC46084891
UniProt (similar protein)
Q0P9J4
Tanimoto
0.740
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.36 Da
LogP (Crippen) 3.13
H-bond donors 1
H-bond acceptors 5
TPSA 72.70 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₅N₅O

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 72.7
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.4
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccccn1
InChI 
InChI=1S/C19H15N5O/c25-18(23-17-10-4-6-12-21-17)13-24-16-9-2-1-7-14(16)22-19(24)15-8-3-5-11-20-15/h1-12H,13H2,(H,21,23,25)
InChIKey 
VWGSAGIZIDTCHB-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)