Ligand profile

ZINC59314569

Virtual-screening candidate from ZINC.

Bound to: VK055_3565 — sulfatase family protein

Via homolog UniProt Q7DD94 Formula C₁₄H₃₃N₂⁺

Tanimoto 0.55

Mol. weight 229.43 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC59314569
UniProt (similar protein): Q7DD94
Tanimoto: 0.545
Target protein: VK055_3565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.43 Da

LogP (Crippen) 3.86

H-bond donors 1

H-bond acceptors 1

TPSA 26.02 Å²

Rotatable bonds 11

Aromatic rings 0 / 0

Heavy atoms 16

Fraction sp³ C 1.00

Formula C₁₄H₃₃N₂⁺

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 26.0
−1 ≤ LogP ≤ 5 3.86

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 229.4
LogP ≤ 5 3.86
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 1

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 26.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCC[N+](C)(C)N

InChI

InChI=1S/C14H33N2/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-15H2,1-3H3/q+1

InChIKey

DWFSJJFSCFUTQV-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: DDQ
Homolog: Q7DD94

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC59314569 →
ZINC ZINC20 ZINC59314569 →
UniProt UniProt Q7DD94 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC59314569”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3565.

PDB 4

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

Ligand PDB entry

ZINC 30

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

Compound Similarity (Tanimoto)