Ligand profile

ZINC952962109

Virtual-screening candidate from ZINC.

Bound to: VK055_1739 — imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₉H₁₂F₃N₃O₃
Tanimoto 0.52
Mol. weight 267.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC952962109
UniProt (similar protein)
A0KF84
Tanimoto
0.525
Target protein
VK055_1739

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.21 Da
LogP (Crippen) -0.00
H-bond donors 2
H-bond acceptors 3
TPSA 78.51 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.67
Formula C₉H₁₂F₃N₃O₃

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 -0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.2
  • LogP ≤ 5 -0.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(F)(F)F)C(=O)CC[C@@H]1NC(=O)NC1=O
InChI 
InChI=1S/C9H12F3N3O3/c1-15(4-9(10,11)12)6(16)3-2-5-7(17)14-8(18)13-5/h5H,2-4H2,1H3,(H2,13,14,17,18)/t5-/m0/s1
InChIKey 
APFLYHNYEQPVIE-YFKPBYRVSA-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)