Ligand profile

ZINC20101092

Virtual-screening candidate from ZINC.

Bound to: VK055_4165 — isopentenyl-diphosphate delta-isomerase

Via homolog UniProt Q46822 Formula C₂H₉O₈P₃
Tanimoto 0.50
Mol. weight 254.01 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20101092
UniProt (similar protein)
Q46822
Tanimoto
0.500
Target protein
VK055_4165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.01 Da
LogP (Crippen) -0.47
H-bond donors 5
H-bond acceptors 3
TPSA 152.36 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₂H₉O₈P₃

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 152.4
  • −1 ≤ LogP ≤ 5 -0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.0
  • LogP ≤ 5 -0.47
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 152.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)CP(=O)(O)CP(=O)(O)O
InChI 
InChI=1S/C2H9O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h1-2H2,(H,3,4)(H2,5,6,7)(H2,8,9,10)
InChIKey 
PQIDUOAVCWPOLB-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
CHEMBL4795079
Homolog
Q46822

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_4165.

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 6

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

Compound Similarity (Tanimoto)