Ligand profile

ZINC20112395

Virtual-screening candidate from ZINC.

Bound to: VK055_0566 — putative acyltransferase

Via homolog UniProt Q88LK7 Formula C₇H₁₄NO₆P
Tanimoto 0.58
Mol. weight 239.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20112395
UniProt (similar protein)
Q88LK7
Tanimoto
0.581
Target protein
VK055_0566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.16 Da
LogP (Crippen) -0.47
H-bond donors 4
H-bond acceptors 4
TPSA 137.92 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.71
Formula C₇H₁₄NO₆P

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 137.9
  • −1 ≤ LogP ≤ 5 -0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.2
  • LogP ≤ 5 -0.47
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 137.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CC[P@](=O)(O)CCC(=O)O)C(=O)O
InChI 
InChI=1S/C7H14NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1
InChIKey 
CIOKCIBFBZYLCA-RXMQYKEDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PPQ
Homolog
Q88LK7

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_0566.

PDB 9

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)