Ligand profile

ZINC31623358

Virtual-screening candidate from ZINC.

Bound to: VK055_2170 — FAD binding domain protein

Via homolog UniProt Q9RA02 Formula C₂₀H₂₄O₄
Tanimoto 0.67
Mol. weight 328.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31623358
UniProt (similar protein)
Q9RA02
Tanimoto
0.673
Target protein
VK055_2170

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.41 Da
LogP (Crippen) 3.16
H-bond donors 0
H-bond acceptors 4
TPSA 60.44 Ų
Rotatable bonds 1
Aromatic rings 0 / 4
Heavy atoms 24
Fraction sp³ C 0.65
Formula C₂₀H₂₄O₄

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 60.4
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.4
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 60.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChI 
InChI=1S/C20H24O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h7,10-11,15-17H,3-6,8-9H2,1-2H3/t15-,16-,17-,19-,20+/m0/s1
InChIKey 
XBNYVIVLJXTFLE-VDWQKOAOSA-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)