Ligand profile

FN8

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

Bound to: VK055_0807 — esterase family protein

Via homolog PDB 6gur UniProt Q4WF29 Formula C₁₇H₃₁N₃O₇
Mol. weight 389.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FN8
PDB
6gur
UniProt (similar protein)
Q4WF29
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.45 Da
LogP (Crippen) 0.42
H-bond donors 4
H-bond acceptors 7
TPSA 139.64 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.71
Formula C₁₇H₃₁N₃O₇

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 139.6
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.4
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 139.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)N(CCC[C@@H]([C@@H](O)OCC/C(=C\C(=O)N(C)O)/C)NC(=O)C)O
InChI 
InChI=1S/C17H31N3O7/c1-5-15(22)20(26)9-6-7-14(18-13(3)21)17(24)27-10-8-12(2)11-16(23)19(4)25/h11,14,17,24-26H,5-10H2,1-4H3,(H,18,21)/b12-11-/t14-,17-/m0/s1
InChIKey 
RTBUQAUWUAENOT-KGZSOMBESA-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
PF00756

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_0807.

PDB 4

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)