Ligand profile

ZINC159709759

Virtual-screening candidate from ZINC.

Bound to: VK055_0323 — cysteine desulfurase

Via homolog UniProt O32164 Formula C₁₁H₁₈N₂O₂
Tanimoto 0.52
Mol. weight 210.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC159709759
UniProt (similar protein)
O32164
Tanimoto
0.520
Target protein
VK055_0323

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.28 Da
LogP (Crippen) 1.09
H-bond donors 3
H-bond acceptors 4
TPSA 65.38 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.55
Formula C₁₁H₁₈N₂O₂

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 65.4
  • −1 ≤ LogP ≤ 5 1.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 1.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 65.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CO)c(CNC(C)C)c1O
InChI 
InChI=1S/C11H18N2O2/c1-7(2)12-5-10-9(6-14)4-13-8(3)11(10)15/h4,7,12,14-15H,5-6H2,1-3H3
InChIKey 
XFSMTOFQSPGAOZ-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
PDA
Homolog
O32164

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_0323.

PDB 9

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)