Ligand profile

ZINC3208092

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₇H₈N₂O₅
Tanimoto 0.66
Mol. weight 200.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3208092
UniProt (similar protein)
A0KF84
Tanimoto
0.655
Target protein
VK055_1739

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.15 Da
LogP (Crippen) -1.17
H-bond donors 3
H-bond acceptors 4
TPSA 112.57 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.43
Formula C₇H₈N₂O₅

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 112.6
  • −1 ≤ LogP ≤ 5 -1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 -1.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC1C(=O)NC(=O)NC1=O
InChI 
InChI=1S/C7H8N2O5/c10-4(11)2-1-3-5(12)8-7(14)9-6(3)13/h3H,1-2H2,(H,10,11)(H2,8,9,12,13,14)
InChIKey 
YARSJLGLRSDQOK-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
DI6
Homolog
A0KF84

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_1739.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)