Ligand profile

F0Y

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog PDB 6chp UniProt P0A6I6 Formula C₂₄H₂₈N₆O₂
Mol. weight 432.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F0Y
PDB
6chp
UniProt (similar protein)
P0A6I6
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.53 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 6
TPSA 106.93 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.42
Formula C₂₄H₂₈N₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 106.9
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.5
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2c(n1)[nH]c(n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
InChI 
InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)
InChIKey 
NAKOGAFXAQIHDB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01467

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 21

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)