Ligand profile

ZINC817863294

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₂H₁₉N₃O₅
Tanimoto 0.52
Mol. weight 285.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC817863294
UniProt (similar protein)
A0KF84
Tanimoto
0.524
Target protein
VK055_1739

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.30 Da
LogP (Crippen) -0.41
H-bond donors 4
H-bond acceptors 4
TPSA 124.60 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₂H₁₉N₃O₅

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 124.6
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)O
InChI 
InChI=1S/C12H19N3O5/c1-6(2)5-8(11(18)19)13-9(16)4-3-7-10(17)15-12(20)14-7/h6-8H,3-5H2,1-2H3,(H,13,16)(H,18,19)(H2,14,15,17,20)/t7-,8-/m0/s1
InChIKey 
FQTYXCGIDBJEHV-YUMQZZPRSA-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)