Ligand profile

ZINC3869774

Virtual-screening candidate from ZINC.

Bound to: VK055_0425 — creatinine amidohydrolase family protein

Via homolog UniProt P83772 Formula C₄H₁₀N₃O₅P
Tanimoto 0.50
Mol. weight 211.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3869774
UniProt (similar protein)
P83772
Tanimoto
0.500
Target protein
VK055_0425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.11 Da
LogP (Crippen) -1.59
H-bond donors 4
H-bond acceptors 2
TPSA 136.45 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.50
Formula C₄H₁₀N₃O₅P

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 136.5
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.1
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 136.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)O)/C(N)=N/P(=O)(O)O
InChI 
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKey 
DRBBFCLWYRJSJZ-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)