Ligand profile

ZINC1655964

Virtual-screening candidate from ZINC.

Bound to: VK055_2280 — proB

Via homolog UniProt M9SEQ1 Formula C₁₄H₁₅O₄P
Tanimoto 0.76
Mol. weight 278.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1655964
UniProt (similar protein)
M9SEQ1
Tanimoto
0.760
Target protein
VK055_2280

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.24 Da
LogP (Crippen) 3.52
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.14
Formula C₁₄H₁₅O₄P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 55.8
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 278.2
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(OCc1ccccc1)OCc1ccccc1
InChI 
InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)
InChIKey 
HDFFVHSMHLDSLO-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
WZT
Homolog
M9SEQ1

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_2280.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)