Ligand profile

ZINC4533504

Virtual-screening candidate from ZINC.

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog UniProt P14735 Formula C₈H₁₂N₄O₃
Tanimoto 0.60
Mol. weight 212.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4533504
UniProt (similar protein)
P14735
Tanimoto
0.600
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.21 Da
LogP (Crippen) -1.52
H-bond donors 4
H-bond acceptors 4
TPSA 121.10 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.38
Formula C₈H₁₂N₄O₃

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 121.1
  • −1 ≤ LogP ≤ 5 -1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 -1.52
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 121.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChI 
InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
InChIKey 
YIWFXZNIBQBFHR-ZCFIWIBFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
33K
Homolog
P14735

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_4295.

PDB 16

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

Ligand PDB entry

ChEMBL 12

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)