Ligand profile

ZINC75149343

Virtual-screening candidate from ZINC.

Bound to: VK055_3206 — branched-chain amino acid aminotransferase

Via homolog UniProt Q5SM19 Formula C₈H₁₅NO₄S
Tanimoto 0.68
Mol. weight 221.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC75149343
UniProt (similar protein)
Q5SM19
Tanimoto
0.679
Target protein
VK055_3206

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.28 Da
LogP (Crippen) -0.39
H-bond donors 2
H-bond acceptors 4
TPSA 97.46 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.88
Formula C₈H₁₅NO₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 97.5
  • −1 ≤ LogP ≤ 5 -0.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 -0.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 97.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC1(CC(=O)O)CCS(=O)(=O)CC1
InChI 
InChI=1S/C8H15NO4S/c9-6-8(5-7(10)11)1-3-14(12,13)4-2-8/h1-6,9H2,(H,10,11)
InChIKey 
INDRSQAOJBDFJW-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
GBN
Homolog
Q5SM19

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_3206.

PDB 11

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)