Ligand profile

ZINC4487699

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₆H₂₂N₂O₂
Tanimoto 1.00
Mol. weight 274.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4487699
UniProt (similar protein)
P0A6I6
Tanimoto
1.000
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.36 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 2
TPSA 54.12 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.44
Formula C₁₆H₂₂N₂O₂

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 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1
InChI 
InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
InChIKey 
CUMVZJLZCUYFCZ-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)