Ligand profile

ZINC1290648834

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₀H₁₅N₃O₅
Tanimoto 0.51
Mol. weight 257.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1290648834
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 257.25 Da
LogP (Crippen) -1.39
H-bond donors 2
H-bond acceptors 5
TPSA 104.81 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₁₀H₁₅N₃O₅

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 104.8
  • −1 ≤ LogP ≤ 5 -1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.2
  • LogP ≤ 5 -1.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CN(C)C(=O)CC[C@@H]1NC(=O)NC1=O
InChI 
InChI=1S/C10H15N3O5/c1-13(5-8(15)18-2)7(14)4-3-6-9(16)12-10(17)11-6/h6H,3-5H2,1-2H3,(H2,11,12,16,17)/t6-/m0/s1
InChIKey 
LIFMXHQDQDILJD-LURJTMIESA-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)