Ligand profile

ZINC298211597

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₂H₁₉N₃O₄
Tanimoto 0.51
Mol. weight 269.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC298211597
UniProt (similar protein)
A0KF84
Tanimoto
0.512
Target protein
VK055_1739

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.30 Da
LogP (Crippen) -0.39
H-bond donors 2
H-bond acceptors 4
TPSA 87.74 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.75
Formula C₁₂H₁₉N₃O₄

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 87.7
  • −1 ≤ LogP ≤ 5 -0.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.3
  • LogP ≤ 5 -0.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1CN(C(=O)CC[C@@H]2NC(=O)NC2=O)C[C@@H](C)O1
InChI 
InChI=1S/C12H19N3O4/c1-7-5-15(6-8(2)19-7)10(16)4-3-9-11(17)14-12(18)13-9/h7-9H,3-6H2,1-2H3,(H2,13,14,17,18)/t7-,8+,9-/m0/s1
InChIKey 
UZFSPOAHSPZUPP-YIZRAAEISA-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)