Ligand profile

ZINC953109649

Virtual-screening candidate from ZINC.

Bound to: VK055_0027 — D-cysteine desulfhydrase monomer

Via homolog UniProt Q00740 Formula C₈H₁₂F₃NO₂
Tanimoto 0.52
Mol. weight 211.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC953109649
UniProt (similar protein)
Q00740
Tanimoto
0.520
Target protein
VK055_0027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.18 Da
LogP (Crippen) 1.52
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.88
Formula C₈H₁₂F₃NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.2
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@]1(C(=O)O)CC[C@H](C(F)(F)F)CC1
InChI 
InChI=1S/C8H12F3NO2/c9-8(10,11)5-1-3-7(12,4-2-5)6(13)14/h5H,1-4,12H2,(H,13,14)/t5-,7+
InChIKey 
UHFDZVXSXVVKAI-IAQIWYKVSA-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)