Ligand profile

ZINC3209425

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q8DQ00 Formula C₁₀H₉NO₅
Tanimoto 0.59
Mol. weight 223.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3209425
UniProt (similar protein)
Q8DQ00
Tanimoto
0.593
Target protein
VK055_3672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.18 Da
LogP (Crippen) 1.04
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.10
Formula C₁₀H₉NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 1.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 1.04
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cccc(C(=O)O)c1C(=O)O
InChI 
InChI=1S/C10H9NO5/c1-5(12)11-7-4-2-3-6(9(13)14)8(7)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKey 
ONSCGVISIRLDJQ-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
3GQ
Homolog
Q8DQ00

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)