Ligand profile

FEJ

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

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog PDB 6cut UniProt Q8U093 Formula C₁₄H₂₁N₂O₈P
Mol. weight 376.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FEJ
PDB
6cut
UniProt (similar protein)
Q8U093
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.30 Da
LogP (Crippen) 0.59
H-bond donors 5
H-bond acceptors 7
TPSA 169.77 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₄H₂₁N₂O₈P

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 169.8
  • −1 ≤ LogP ≤ 5 0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 0.59
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 169.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)C)O)C(=O)O)O
InChI 
InChI=1S/C14H21N2O8P/c1-7(2)12(17)11(14(19)20)16-5-10-9(6-24-25(21,22)23)4-15-8(3)13(10)18/h4-5,7,11-12,17-18H,6H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-5+/t11-,12-/m0/s1
InChIKey 
VDGFQULJGQPRGZ-BGTSGQOBSA-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
PF00291

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_1196.

PDB 40

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)