Ligand profile

ZINC60153361

Virtual-screening candidate from ZINC.

Bound to: VK055_3775 — preprotein translocase, SecY subunit

Via homolog UniProt A4IJK8 Formula C₂₃H₄₆NO₇P
Tanimoto 0.62
Mol. weight 479.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC60153361
UniProt (similar protein)
A4IJK8
Tanimoto
0.621
Target protein
VK055_3775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.60 Da
LogP (Crippen) 4.63
H-bond donors 4
H-bond acceptors 6
TPSA 125.32 Ų
Rotatable bonds 23
Aromatic rings 0 / 0
Heavy atoms 32
Fraction sp³ C 0.87
Formula C₂₃H₄₆NO₇P

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 125.3
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 479.6
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 125.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC/C=C\CCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@H](O)CO
InChI 
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/b10-9-/t22-/m1/s1
InChIKey 
VBNXVCGZJCGEKO-MZMPXXGTSA-N

Provenance

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

Method
LigQ nearest_k
Query
PGV
Homolog
A4IJK8

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_3775.

PDB 3

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)