Ligand profile

ZINC952982722

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₄H₁₉N₃O₃
Tanimoto 0.51
Mol. weight 277.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC952982722
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 277.32 Da
LogP (Crippen) 0.40
H-bond donors 2
H-bond acceptors 3
TPSA 78.51 Ų
Rotatable bonds 3
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.64
Formula C₁₄H₁₉N₃O₃

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 78.5
  • −1 ≤ LogP ≤ 5 0.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.3
  • LogP ≤ 5 0.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@H](CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)N1
InChI 
InChI=1S/C14H19N3O3/c18-12(6-5-11-13(19)16-14(20)15-11)17-7-9-3-1-2-4-10(9)8-17/h1-2,9-11H,3-8H2,(H2,15,16,19,20)/t9-,10+,11-/m0/s1
InChIKey 
YLUJLVASRMWDNW-AXFHLTTASA-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)