Ligand profile

ZINC253617341

Virtual-screening candidate from ZINC.

Bound to: VK055_2170 — FAD binding domain protein

Via homolog UniProt Q9RA02 Formula C₁₈H₂₂O₃
Tanimoto 0.77
Mol. weight 286.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253617341
UniProt (similar protein)
Q9RA02
Tanimoto
0.767
Target protein
VK055_2170

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.37 Da
LogP (Crippen) 2.59
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.67
Formula C₁₈H₂₂O₃

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 54.4
  • −1 ≤ LogP ≤ 5 2.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43O)[C@H]1CCC2=O
InChI 
InChI=1S/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-15,21H,2-5,7-8H2,1H3/t13-,14-,15-,17+,18-/m1/s1
InChIKey 
RVUDOXUDSXVAEV-IFCWYPFCSA-N

Provenance

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

Method
LigQ nearest_k
Query
ANB
Homolog
Q9RA02

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_2170.

PDB 6

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)