Ligand profile

ZINC100027350

Virtual-screening candidate from ZINC.

Bound to: VK055_0268 — yceI-like domain protein

Via homolog UniProt Q0PB90 Formula C₁₅H₃₃N

Tanimoto 0.57

Mol. weight 227.44 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC100027350
UniProt (similar protein): Q0PB90
Tanimoto: 0.571
Target protein: VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.44 Da

LogP (Crippen) 4.91

H-bond donors 1

H-bond acceptors 1

TPSA 12.03 Å²

Rotatable bonds 13

Aromatic rings 0 / 0

Heavy atoms 16

Fraction sp³ C 1.00

Formula C₁₅H₃₃N

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 12.0
−1 ≤ LogP ≤ 5 4.91

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 227.4
LogP ≤ 5 4.91
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 1

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 12.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCNCCCCCCC

InChI

InChI=1S/C15H33N/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h16H,3-15H2,1-2H3

InChIKey

HAEBNPLWJOGFDQ-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: LFA
Homolog: Q0PB90

External resources

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

ZINC ZINC15 ZINC100027350 →
ZINC ZINC20 ZINC100027350 →
UniProt UniProt Q0PB90 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC100027350”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0268.

PDB 8

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)