Ligand profile

ZINC68576962

Virtual-screening candidate from ZINC.

Bound to: VK055_0027 — D-cysteine desulfhydrase monomer

Via homolog UniProt Q00740 Formula C₈H₁₂F₃NO₃
Tanimoto 0.61
Mol. weight 227.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC68576962
UniProt (similar protein)
Q00740
Tanimoto
0.609
Target protein
VK055_0027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.18 Da
LogP (Crippen) 0.64
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.88
Formula C₈H₁₂F₃NO₃

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 83.6
  • −1 ≤ LogP ≤ 5 0.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 0.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 83.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC1(C(=O)O)CCC(O)(C(F)(F)F)CC1
InChI 
InChI=1S/C8H12F3NO3/c9-8(10,11)7(15)3-1-6(12,2-4-7)5(13)14/h15H,1-4,12H2,(H,13,14)
InChIKey 
WMLNROFNNLPEMH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
1AC
Homolog
Q00740

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_0027.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 23

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)