Ligand profile

ZINC63338591

Virtual-screening candidate from ZINC.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₂₀H₂₈O
Tanimoto 1.00
Mol. weight 284.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC63338591
UniProt (similar protein)
P21397
Tanimoto
1.000
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.44 Da
LogP (Crippen) 4.31
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.80
Formula C₂₀H₂₈O

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 20.2
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H]3CC[C@]21C
InChI 
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKey 
YNVGQYHLRCDXFQ-UEDNIHKISA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2107431
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)