Binder profile

ZINC20502776

Virtual-screening candidate from ZINC.

Bound to: PA4569 — octaprenyl-diphosphate synthase

Via homolog UniProt Q964Q8 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
PA4569

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA4569.

PDB 5

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)