Ligand profile

F0V

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

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog PDB 6chq UniProt P0A6I6 Formula C₂₀H₁₉ClN₅⁺
Mol. weight 364.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F0V
PDB
6chq
UniProt (similar protein)
P0A6I6
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.86 Da
LogP (Crippen) 4.15
H-bond donors 2
H-bond acceptors 3
TPSA 57.70 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.15
Formula C₂₀H₁₉ClN₅⁺

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 57.7
  • −1 ≤ LogP ≤ 5 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.9
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 57.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C
InChI 
InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
InChIKey 
QGHMESXINCFELP-UHFFFAOYSA-O

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)