Ligand profile

ZINC20502776

Virtual-screening candidate from ZINC.

Bound to: VK055_3880 — octaprenyl-diphosphate synthase

Via homolog UniProt Q964Q8 Formula C₄H₁₅NO₁₂P₄
Tanimoto 0.57
Mol. weight 393.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20502776
UniProt (similar protein)
Q964Q8
Tanimoto
0.565
Target protein
VK055_3880

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.06 Da
LogP (Crippen) -2.06
H-bond donors 9
H-bond acceptors 5
TPSA 242.15 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₄H₁₅NO₁₂P₄

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 242.1
  • −1 ≤ LogP ≤ 5 -2.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 393.1
  • LogP ≤ 5 -2.06
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 242.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)C(CNCC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChI 
InChI=1S/C4H15NO12P4/c6-18(7,8)3(19(9,10)11)1-5-2-4(20(12,13)14)21(15,16)17/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKey 
BTMAVFGOWRQDNT-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
CHEMBL407221
Homolog
Q964Q8

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_3880.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)