Ligand profile

ZINC34929195

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q8DQ00 Formula C₁₀H₇N₃O₄
Tanimoto 0.55
Mol. weight 233.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34929195
UniProt (similar protein)
Q8DQ00
Tanimoto
0.552
Target protein
VK055_3672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.18 Da
LogP (Crippen) 0.66
H-bond donors 2
H-bond acceptors 5
TPSA 105.31 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₀H₇N₃O₄

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 105.3
  • −1 ≤ LogP ≤ 5 0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 0.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 105.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(-n2cnnc2)c1C(=O)O
InChI 
InChI=1S/C10H7N3O4/c14-9(15)6-2-1-3-7(8(6)10(16)17)13-4-11-12-5-13/h1-5H,(H,14,15)(H,16,17)
InChIKey 
QQAQBGQPFAIAPQ-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)