Ligand profile

ZINC8765854

Virtual-screening candidate from ZINC.

Bound to: VK055_1465 — succinate-semialdehyde dehydrogenase family protein

Via homolog UniProt P05091 Formula C₂₁H₁₉BrO₈
Tanimoto 0.84
Mol. weight 479.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8765854
UniProt (similar protein)
P05091
Tanimoto
0.836
Target protein
VK055_1465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.28 Da
LogP (Crippen) 1.40
H-bond donors 4
H-bond acceptors 8
TPSA 129.59 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₁H₁₉BrO₈

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 129.6
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 479.3
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 129.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChI 
InChI=1S/C21H19BrO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18-21,23,25-27H,8H2/t16-,18+,19+,20-,21-/m0/s1
InChIKey 
BUAUQSRAMCNOPK-MYGYKHERSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL486422
Homolog
P05091

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_1465.

PDB 17

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)