Ligand profile

ZINC584905825

Virtual-screening candidate from ZINC.

Bound to: VK055_0027 — D-cysteine desulfhydrase monomer

Via homolog UniProt Q00740 Formula C₉H₁₉NO₂Si
Tanimoto 0.50
Mol. weight 201.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC584905825
UniProt (similar protein)
Q00740
Tanimoto
0.500
Target protein
VK055_0027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.34 Da
LogP (Crippen) 1.66
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.89
Formula C₉H₁₉NO₂Si

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 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.3
  • LogP ≤ 5 1.66
  • 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 
C[Si]1(C)CCC[C@](N)(C(=O)O)CC1
InChI 
InChI=1S/C9H19NO2Si/c1-13(2)6-3-4-9(10,5-7-13)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m1/s1
InChIKey 
HDCACKYJFJPSOL-SECBINFHSA-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)