Ligand profile

ZINC43175532

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₅H₁₄N₂O₄
Tanimoto 0.68
Mol. weight 286.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43175532
UniProt (similar protein)
P0A6I6
Tanimoto
0.680
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.29 Da
LogP (Crippen) 2.12
H-bond donors 1
H-bond acceptors 5
TPSA 81.42 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.27
Formula C₁₅H₁₄N₂O₄

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 81.4
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.3
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 81.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(=O)O
InChI 
InChI=1S/C15H14N2O4/c1-15(2)12(17-8-16-7-11(17)13(18)19)9-5-3-4-6-10(9)14(20)21-15/h3-8,12H,1-2H3,(H,18,19)/t12-/m1/s1
InChIKey 
BMXNUASROYSZBK-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CWA
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)