Ligand profile

ZINC2116511

Virtual-screening candidate from ZINC.

Bound to: KP13_01100 — Translation initiation factor IF-2

Via homolog UniProt P0A705 Formula C₉H₁₆N₂O₄S
Tanimoto 0.69
Mol. weight 248.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2116511
UniProt (similar protein)
P0A705
Tanimoto
0.686
Target protein
KP13_01100

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.30 Da
LogP (Crippen) -0.56
H-bond donors 3
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₆N₂O₄S

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 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • 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)C(=O)O
InChI 
InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChIKey 
GBWVAAKKEIOROG-BQBZGAKWSA-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 KP13_01100.

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)