Ligand profile

ZINC31971003

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₄H₁₇N₃O₃
Tanimoto 0.52
Mol. weight 275.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31971003
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 275.31 Da
LogP (Crippen) 0.33
H-bond donors 3
H-bond acceptors 3
TPSA 87.30 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.36
Formula C₁₄H₁₇N₃O₃

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 87.3
  • −1 ≤ LogP ≤ 5 0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.3
  • LogP ≤ 5 0.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 87.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccccc1
InChI 
InChI=1S/C14H17N3O3/c18-12(7-6-11-13(19)17-14(20)16-11)15-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,18)(H2,16,17,19,20)/t11-/m0/s1
InChIKey 
RDWXPQUGLILCTP-NSHDSACASA-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)