Ligand profile

FJN

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

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog PDB 6h13 UniProt P04058 Formula C₃₈H₄₅N₁₀O₂⁺
Mol. weight 673.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FJN
PDB
6h13
UniProt (similar protein)
P04058
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 673.85 Da
LogP (Crippen) 2.80
H-bond donors 4
H-bond acceptors 8
TPSA 133.87 Ų
Rotatable bonds 10
Aromatic rings 4 / 8
Heavy atoms 50
Fraction sp³ C 0.42
Formula C₃₈H₄₅N₁₀O₂⁺

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 133.9
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 673.8
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 133.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8
InChI 
InChI=1S/C38H44N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,28,31,33,40H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H2,39,42,43,50)/p+1/t28?,31?,33-/m0/s1
InChIKey 
FYSUEOXLAVKQLL-YVNFUZJASA-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
PF00135

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_0532.

PDB 16

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)