Ligand profile

NZQ

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

Bound to: VK055_4724 — putative alcohol dehydrogenase in ethanolamine utilization

Via homolog PDB 5yvm UniProt A0A133UP32 Formula C₂₁H₃₂N₇O₁₉P₃
Mol. weight 779.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NZQ
PDB
5yvm
UniProt (similar protein)
A0A133UP32
Target protein
VK055_4724

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 779.44 Da
LogP (Crippen) -4.40
H-bond donors 11
H-bond acceptors 21
TPSA 404.61 Ų
Rotatable bonds 13
Aromatic rings 2 / 5
Heavy atoms 50
Fraction sp³ C 0.62
Formula C₂₁H₃₂N₇O₁₉P₃

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 404.6
  • −1 ≤ LogP ≤ 5 -4.40
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 779.4
  • LogP ≤ 5 -4.40
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 404.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C(C[C@@H]([C@@H]5O)O)C(=O)N)O)O)O)OP(=O)(O)O)N
InChI 
InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1
InChIKey 
LRAVAOPKUBJONV-IVCJQJMGSA-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
PF00465

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_4724.

PDB 3

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)