Ligand profile

ZINC117798402

Virtual-screening candidate from ZINC.

Bound to: VK055_1436 — putA bifunctional enzyme and transcriptional regulator PutA transcriptional repressor, Proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase

Via homolog UniProt P09546 Formula C₉H₁₂O₆
Tanimoto 0.61
Mol. weight 216.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC117798402
UniProt (similar protein)
P09546
Tanimoto
0.611
Target protein
VK055_1436

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.19 Da
LogP (Crippen) 0.27
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.67
Formula C₉H₁₂O₆

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 111.9
  • −1 ≤ LogP ≤ 5 0.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 0.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1
InChI 
InChI=1S/C9H12O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m0/s1
InChIKey 
WTNDADANUZETTI-JKUQZMGJSA-N

Provenance

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

Method
LigQ sequence
Query
ZPJ
Homolog
P09546

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_1436.

PDB 17

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)