Ligand profile

ZINC240881

Virtual-screening candidate from ZINC.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₁₆H₂₀N₂
Tanimoto 0.88
Mol. weight 240.35 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC240881
UniProt (similar protein)
P21397
Tanimoto
0.881
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.35 Da
LogP (Crippen) 3.32
H-bond donors 1
H-bond acceptors 2
TPSA 16.96 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₆H₂₀N₂

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 17.0
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 17.0
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2c(c1)c1c3n2CCCN[C@H]3CCC1
InChI 
InChI=1S/C16H20N2/c1-11-6-7-15-13(10-11)12-4-2-5-14-16(12)18(15)9-3-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3/t14-/m0/s1
InChIKey 
ISPIKCHXHLYETP-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL32350
Homolog
P21397

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_0782.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)