Ligand profile

ZINC33981097

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt P23247 Formula C₁₂H₂₂O₉
Tanimoto 0.69
Mol. weight 310.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33981097
UniProt (similar protein)
P23247
Tanimoto
0.688
Target protein
VK055_3672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.30 Da
LogP (Crippen) -0.76
H-bond donors 2
H-bond acceptors 7
TPSA 120.75 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.83
Formula C₁₂H₂₂O₉

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 120.8
  • −1 ≤ LogP ≤ 5 -0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.3
  • LogP ≤ 5 -0.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 120.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCOCCOCC(=O)O
InChI 
InChI=1S/C12H22O9/c13-11(14)9-20-7-5-18-3-1-17-2-4-19-6-8-21-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKey 
WIVPWKOWHCVJKT-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
OEG
Homolog
P23247

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_3672.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)