Ligand profile

VQ1

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

Bound to: VK055_2638 — acetyltransferase family protein

Via homolog PDB 7k0a UniProt P13249 Formula C₂₄H₃₁N₇O₆
Mol. weight 513.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VQ1
PDB
7k0a
UniProt (similar protein)
P13249
Target protein
VK055_2638

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 513.56 Da
LogP (Crippen) -0.62
H-bond donors 4
H-bond acceptors 11
TPSA 163.96 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.46
Formula C₂₄H₃₁N₇O₆

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 164.0
  • −1 ≤ LogP ≤ 5 -0.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 513.6
  • LogP ≤ 5 -0.62
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 164.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO
InChI 
InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1
InChIKey 
LADKVYSQIGJMFP-IYRMOJGWSA-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
PF00583

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_2638.

ZINC 50

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

Compound Similarity (Tanimoto)