Ligand profile

ZINC1576667

Virtual-screening candidate from ZINC.

Bound to: VK055_3902 — translation initiation factor IF-2

Via homolog UniProt P0A705 Formula C₁₁H₂₀N₂O₄S
Tanimoto 0.65
Mol. weight 276.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1576667
UniProt (similar protein)
P0A705
Tanimoto
0.649
Target protein
VK055_3902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.36 Da
LogP (Crippen) 0.08
H-bond donors 3
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.73
Formula C₁₁H₂₀N₂O₄S

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 95.5
  • −1 ≤ LogP ≤ 5 0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.4
  • LogP ≤ 5 0.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC=O)C(=O)N[C@H](C(=O)O)C(C)C
InChI 
InChI=1S/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t8-,9-/m0/s1
InChIKey 
DWZMYBRYTYGZDG-IUCAKERBSA-N

Provenance

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

Method
LigQ sequence
Query
FME
Homolog
P0A705

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_3902.

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)