Ligand profile

ZINC1533832

Virtual-screening candidate from ZINC.

Bound to: VK055_4636 — inositol monophosphatase, putative mRNA turnover protein

Via homolog UniProt P29218 Formula C₈H₁₂O₈P₂
Tanimoto 1.00
Mol. weight 298.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1533832
UniProt (similar protein)
P29218
Tanimoto
1.000
Target protein
VK055_4636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.12 Da
LogP (Crippen) 0.80
H-bond donors 5
H-bond acceptors 4
TPSA 144.52 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.25
Formula C₈H₁₂O₈P₂

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 144.5
  • −1 ≤ LogP ≤ 5 0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.1
  • LogP ≤ 5 0.80
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O
InChI 
InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey 
JKOCAAWWDVHWKB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
L69
Homolog
P29218

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_4636.

PDB 4

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)