Ligand profile

ZINC140945368

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt P23247 Formula C₈H₁₀O₉
Tanimoto 0.61
Mol. weight 250.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC140945368
UniProt (similar protein)
P23247
Tanimoto
0.611
Target protein
VK055_3672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.16 Da
LogP (Crippen) -1.74
H-bond donors 2
H-bond acceptors 7
TPSA 136.43 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₈H₁₀O₉

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 136.4
  • −1 ≤ LogP ≤ 5 -1.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 -1.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 136.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COC(=O)COCC(=O)OCC(=O)O
InChI 
InChI=1S/C8H10O9/c9-5(10)1-16-7(13)3-15-4-8(14)17-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKey 
XHILNDZCEPUNBV-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)