Ligand profile

ZINC5426383

Virtual-screening candidate from ZINC.

Bound to: VK055_3672 — aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q8DQ00 Formula C₉H₅F₃O₄
Tanimoto 0.62
Mol. weight 234.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5426383
UniProt (similar protein)
Q8DQ00
Tanimoto
0.615
Target protein
VK055_3672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.13 Da
LogP (Crippen) 2.10
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.11
Formula C₉H₅F₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 74.6
  • −1 ≤ LogP ≤ 5 2.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.1
  • LogP ≤ 5 2.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(C(F)(F)F)c1C(=O)O
InChI 
InChI=1S/C9H5F3O4/c10-9(11,12)5-3-1-2-4(7(13)14)6(5)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey 
VZPPTOVECQZCTO-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)