Ligand profile

C6W

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0684 — ahpC/TSA family protein

Via homolog PDB 2yp6 UniProt A0A0H2UPR5 Formula C₁₄H₂₄NO₄P
Mol. weight 301.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
C6W
PDB
2yp6
UniProt (similar protein)
A0A0H2UPR5
Target protein
VK055_0684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.32 Da
LogP (Crippen) 1.83
H-bond donors 0
H-bond acceptors 4
TPSA 58.59 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.57
Formula C₁₄H₂₄NO₄P

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 58.6
  • −1 ≤ LogP ≤ 5 1.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 1.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1
InChI 
InChI=1S/C14H24NO4P/c1-15(2,3)11-13-19-20(16,17)18-12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKey 
NFUBQNQOSNBRKK-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
PDB
Binding sites
PF08534

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_0684.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)