Ligand profile

ZINC202422814

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₄H₁₆N₂O₂
Tanimoto 0.70
Mol. weight 244.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC202422814
UniProt (similar protein)
P0A6I6
Tanimoto
0.700
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.29 Da
LogP (Crippen) 2.02
H-bond donors 2
H-bond acceptors 2
TPSA 54.12 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.21
Formula C₁₄H₁₆N₂O₂

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 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 54.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(=O)NCCc1c[nH]c2ccc(OC)cc12
InChI 
InChI=1S/C14H16N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h3-5,8-9,16H,1,6-7H2,2H3,(H,15,17)
InChIKey 
LEQJEAYVQILVEB-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)