Ligand profile

CHEMBL4795079

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4165 — isopentenyl-diphosphate delta-isomerase

Via homolog UniProt Q46822 Formula C₃H₁₁N₃O₅P₂
pchembl 6.92 ~120.2 nM
Mol. weight 231.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4795079
UniProt (similar protein)
Q46822
pchembl
6.920 (~120.2 nM)
Target protein
VK055_4165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.08 Da
LogP (Crippen) -1.38
H-bond donors 5
H-bond acceptors 3
TPSA 159.23 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.67
Formula C₃H₁₁N₃O₅P₂

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 159.2
  • −1 ≤ LogP ≤ 5 -1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.1
  • LogP ≤ 5 -1.38
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 159.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(N)=NCP(=O)(O)CP(=O)(O)O
InChI 
InChI=1S/C3H11N3O5P2/c4-3(5)6-1-12(7,8)2-13(9,10)11/h1-2H2,(H,7,8)(H4,4,5,6)(H2,9,10,11)
InChIKey 
OBKMPHPQQSIVNZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00293

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 1

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

Compound Potency (pchembl)

ZINC 7

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

Compound Similarity (Tanimoto)