Ligand profile

ZINC41637805

Virtual-screening candidate from ZINC.

Bound to: VK055_2844 — ppa

Via homolog UniProt Q3JUV5 Formula C₁₈H₁₆N₂O
Tanimoto 0.69
Mol. weight 276.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC41637805
UniProt (similar protein)
Q3JUV5
Tanimoto
0.694
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.34 Da
LogP (Crippen) 4.49
H-bond donors 1
H-bond acceptors 3
TPSA 34.15 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.06
Formula C₁₈H₁₆N₂O

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 34.1
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(Oc2cccc(NCc3cccnc3)c2)cc1
InChI 
InChI=1S/C18H16N2O/c1-2-8-17(9-3-1)21-18-10-4-7-16(12-18)20-14-15-6-5-11-19-13-15/h1-13,20H,14H2
InChIKey 
CFTSXJZTFLJEFL-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
11X
Homolog
Q3JUV5

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_2844.

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)