Ligand profile

ZINC1800410722

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₃H₁₉N₃O₄
Tanimoto 0.51
Mol. weight 281.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1800410722
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 281.31 Da
LogP (Crippen) -0.80
H-bond donors 3
H-bond acceptors 4
TPSA 98.74 Ų
Rotatable bonds 3
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.77
Formula C₁₃H₁₉N₃O₄

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 98.7
  • −1 ≤ LogP ≤ 5 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 98.7
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]3C[C@@H](O)C[C@H]3C2)N1
InChI 
InChI=1S/C13H19N3O4/c17-9-3-7-5-16(6-8(7)4-9)11(18)2-1-10-12(19)15-13(20)14-10/h7-10,17H,1-6H2,(H2,14,15,19,20)/t7-,8+,9-,10-/m0/s1
InChIKey 
AITDIEURFAJXHK-JXUBOQSCSA-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)