Ligand profile

ZINC2561044

Virtual-screening candidate from ZINC.

Bound to: VK055_0425 — creatinine amidohydrolase family protein

Via homolog UniProt P83772 Formula C₈H₁₅N₃O₄
Tanimoto 0.52
Mol. weight 217.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2561044
UniProt (similar protein)
P83772
Tanimoto
0.519
Target protein
VK055_0425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.22 Da
LogP (Crippen) -2.05
H-bond donors 2
H-bond acceptors 4
TPSA 103.94 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₅N₃O₄

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 103.9
  • −1 ≤ LogP ≤ 5 -2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 -2.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)O)C(=O)CN(C)C(=O)CN
InChI 
InChI=1S/C8H15N3O4/c1-10(6(12)3-9)4-7(13)11(2)5-8(14)15/h3-5,9H2,1-2H3,(H,14,15)
InChIKey 
UUAYUNPQUMIFQH-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
CRN
Homolog
P83772

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_0425.

PDB 3

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

Ligand PDB entry

ZINC 1

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)