Ligand profile

O1B

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

Bound to: VK055_3061 — phosphoglucose isomerase family protein

Via homolog PDB 6xuh UniProt P06744 Formula C₇H₁₇N₂O₈P
Mol. weight 288.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
O1B
PDB
6xuh
UniProt (similar protein)
P06744
Target protein
VK055_3061

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.19 Da
LogP (Crippen) -3.75
H-bond donors 7
H-bond acceptors 7
TPSA 182.57 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.86
Formula C₇H₁₇N₂O₈P

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 182.6
  • −1 ≤ LogP ≤ 5 -3.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 288.2
  • LogP ≤ 5 -3.75
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 182.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CNC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N
InChI 
InChI=1S/C7H17N2O8P/c8-1-2-9-7(13)6(12)5(11)4(10)3-17-18(14,15)16/h4-6,10-12H,1-3,8H2,(H,9,13)(H2,14,15,16)/t4-,5-,6+/m1/s1
InChIKey 
FUFPHFARIIPLRI-PBXRRBTRSA-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
PF00342

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_3061.

PDB 8

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

Ligand PDB entry

ChEMBL 2

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)