Ligand profile

ZINC2384698

Virtual-screening candidate from ZINC.

Bound to: VK055_0907 — hypothetical protein

Via homolog UniProt P76318 Formula C₇H₁₇O₇P
Tanimoto 0.62
Mol. weight 244.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2384698
UniProt (similar protein)
P76318
Tanimoto
0.621
Target protein
VK055_0907

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.18 Da
LogP (Crippen) -0.14
H-bond donors 3
H-bond acceptors 5
TPSA 105.45 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₇H₁₇O₇P

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 105.5
  • −1 ≤ LogP ≤ 5 -0.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.2
  • LogP ≤ 5 -0.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 105.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(OCC)[C@H](O)COP(=O)(O)O
InChI 
InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11)/t6-/m1/s1
InChIKey 
WUTWKLGSMFCXAH-ZCFIWIBFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PED
Homolog
P76318

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_0907.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)