Ligand profile

ZINC96639846

Virtual-screening candidate from ZINC.

Bound to: VK055_2269 — phosphonate ABC transporter, periplasmic phosphonate binding protein

Via homolog UniProt Q1R3F7 Formula C₁₂H₂₈NO₃P
Tanimoto 0.60
Mol. weight 265.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96639846
UniProt (similar protein)
Q1R3F7
Tanimoto
0.600
Target protein
VK055_2269

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.33 Da
LogP (Crippen) 3.02
H-bond donors 3
H-bond acceptors 2
TPSA 83.55 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₂H₂₈NO₃P

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 83.6
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.3
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 83.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCCCCCCCP(=O)(O)O
InChI 
InChI=1S/C12H28NO3P/c13-11-9-7-5-3-1-2-4-6-8-10-12-17(14,15)16/h1-13H2,(H2,14,15,16)
InChIKey 
XZSWZJDPRIFVNC-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
P7I
Homolog
Q1R3F7

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_2269.

PDB 6

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

Ligand PDB entry

ZINC 10

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

Compound Similarity (Tanimoto)