Ligand profile

JQG

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

Bound to: VK055_5121 — amino acid adenylation domain protein

Via homolog PDB 6mfw UniProt Q70LM7 Formula C₁₇H₃₃N₄O₉P
Mol. weight 468.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JQG
PDB
6mfw
UniProt (similar protein)
Q70LM7
Target protein
VK055_5121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.44 Da
LogP (Crippen) -1.84
H-bond donors 6
H-bond acceptors 8
TPSA 200.23 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.76
Formula C₁₇H₃₃N₄O₉P

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 200.2
  • −1 ≤ LogP ≤ 5 -1.84
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 468.4
  • LogP ≤ 5 -1.84
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 200.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(=O)O)O)NC=O
InChI 
InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1
InChIKey 
SZJRFDKIBVCSLN-KBPBESRZSA-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
PF00550' 'PF00668

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_5121.

PDB 14

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

Ligand PDB entry

ChEMBL 1

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)