Ligand profile

ZINC96405929

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₇H₂₂N₂O₂
Tanimoto 0.67
Mol. weight 286.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96405929
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 286.38 Da
LogP (Crippen) 3.19
H-bond donors 2
H-bond acceptors 2
TPSA 54.12 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.35
Formula C₁₇H₂₂N₂O₂

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 54.1
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC/C=C(\C)C(=O)NCCc1c[nH]c2ccc(OC)cc12
InChI 
InChI=1S/C17H22N2O2/c1-4-5-12(2)17(20)18-9-8-13-11-19-16-7-6-14(21-3)10-15(13)16/h5-7,10-11,19H,4,8-9H2,1-3H3,(H,18,20)/b12-5+
InChIKey 
GFRAAIYDQQZCMN-LFYBBSHMSA-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)