Ligand profile

ZINC8765178

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₂₁H₂₄N₂O₃
Tanimoto 0.67
Mol. weight 352.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8765178
UniProt (similar protein)
P0A6I6
Tanimoto
0.673
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.43 Da
LogP (Crippen) 3.48
H-bond donors 2
H-bond acceptors 3
TPSA 63.35 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.29
Formula C₂₁H₂₄N₂O₃

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 63.3
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.4
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1
InChI 
InChI=1S/C21H24N2O3/c1-25-17-6-3-15(4-7-17)5-10-21(24)22-12-11-16-14-23-20-9-8-18(26-2)13-19(16)20/h3-4,6-9,13-14,23H,5,10-12H2,1-2H3,(H,22,24)
InChIKey 
UHQOHEMXUHKIAO-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
F1V
Homolog
P0A6I6

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_3495.

PDB 22

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)