Ligand profile

ZINC3825731

Virtual-screening candidate from ZINC.

Bound to: VK055_4032 — flavodoxin-like fold family protein

Via homolog UniProt P16083 Formula C₁₅H₂₁NO₂
Tanimoto 0.78
Mol. weight 247.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3825731
UniProt (similar protein)
P16083
Tanimoto
0.783
Target protein
VK055_4032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.34 Da
LogP (Crippen) 2.64
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.53
Formula C₁₅H₂₁NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.3
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)NCC[C@@H]1CCc2ccc(OC)cc21
InChI 
InChI=1S/C15H21NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKey 
BURWKXUNJOXCGV-LBPRGKRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL134171
Homolog
P16083

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_4032.

PDB 38

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)