Ligand profile

ZINC139460448

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt P23247 Formula C₁₆H₃₀O₁₁
Tanimoto 0.69
Mol. weight 398.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC139460448
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 398.41 Da
LogP (Crippen) -0.73
H-bond donors 2
H-bond acceptors 9
TPSA 139.21 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₁₁

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 139.2
  • −1 ≤ LogP ≤ 5 -0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.4
  • LogP ≤ 5 -0.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 139.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCOCCOCCOCCOCC(=O)O
InChI 
InChI=1S/C16H30O11/c17-15(18)13-26-11-9-24-7-5-22-3-1-21-2-4-23-6-8-25-10-12-27-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKey 
RFYAZDYSJVSCDL-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)