Ligand profile

ZINC104156528

Virtual-screening candidate from ZINC.

Bound to: VK055_4971 — bacterially-derived sulfatase

Via homolog UniProt Q9I5I9 Formula C₁₈H₃₇NO
Tanimoto 0.59
Mol. weight 283.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104156528
UniProt (similar protein)
Q9I5I9
Tanimoto
0.591
Target protein
VK055_4971

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.50 Da
LogP (Crippen) 4.80
H-bond donors 2
H-bond acceptors 2
TPSA 42.17 Ų
Rotatable bonds 15
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₈H₃₇NO

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 42.2
  • −1 ≤ LogP ≤ 5 4.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.5
  • LogP ≤ 5 4.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 42.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[C@@H]1N[C@@H]1CCCCCCCCO
InChI 
InChI=1S/C18H37NO/c1-2-3-4-5-8-11-14-17-18(19-17)15-12-9-6-7-10-13-16-20/h17-20H,2-16H2,1H3/t17-,18+/m0/s1
InChIKey 
KESAODXICHRORT-ZWKOTPCHSA-N

Provenance

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

Method
LigQ nearest_k
Query
1DO
Homolog
Q9I5I9

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_4971.

PDB 2

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)