Ligand profile

ZINC21818991

Virtual-screening candidate from ZINC.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₆H₂₃NO₂
Tanimoto 0.72
Mol. weight 261.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21818991
UniProt (similar protein)
Q9BPX1
Tanimoto
0.718
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.37 Da
LogP (Crippen) 3.47
H-bond donors 1
H-bond acceptors 3
TPSA 30.49 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.62
Formula C₁₆H₂₃NO₂

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 30.5
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.4
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 30.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC1CCC(NCc2ccc3c(c2)OCO3)CC1
InChI 
InChI=1S/C16H23NO2/c1-2-12-3-6-14(7-4-12)17-10-13-5-8-15-16(9-13)19-11-18-15/h5,8-9,12,14,17H,2-4,6-7,10-11H2,1H3
InChIKey 
YTHYIDLBAYCQRH-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
45N
Homolog
Q9BPX1

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_4063.

PDB 9

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

Ligand PDB entry

ChEMBL 49

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)