Ligand profile

NHO

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

Bound to: VK055_2572 — thrA

Via homolog PDB 1q7g UniProt P31116 Formula C₂₆H₃₅N₈O₁₈P₂⁺
Mol. weight 809.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NHO
PDB
1q7g
UniProt (similar protein)
P31116
Target protein
VK055_2572

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 809.55 Da
LogP (Crippen) -4.61
H-bond donors 11
H-bond acceptors 21
TPSA 418.88 Ų
Rotatable bonds 16
Aromatic rings 3 / 5
Heavy atoms 54
Fraction sp³ C 0.50
Formula C₂₆H₃₅N₈O₁₈P₂⁺

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 418.9
  • −1 ≤ LogP ≤ 5 -4.61
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 809.6
  • LogP ≤ 5 -4.61
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 418.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c[n+](cc(c1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O
InChI 
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1
InChIKey 
RSVNLFPFYXGAGU-GIBQRGJUSA-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
PF00742' 'PF03447

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_2572.

PDB 4

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)