Ligand profile

ZINC3847482

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt C3SBW0 Formula C₂₅H₂₇NO₃
Tanimoto 0.67
Mol. weight 389.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3847482
UniProt (similar protein)
C3SBW0
Tanimoto
0.673
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.50 Da
LogP (Crippen) 4.71
H-bond donors 1
H-bond acceptors 4
TPSA 39.72 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.28
Formula C₂₅H₂₇NO₃

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 39.7
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.5
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 39.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NCC2
InChI 
InChI=1S/C25H27NO3/c1-27-24-15-20-12-13-26-23(22(20)16-25(24)28-2)14-18-8-10-21(11-9-18)29-17-19-6-4-3-5-7-19/h3-11,15-16,23,26H,12-14,17H2,1-2H3/t23-/m1/s1
InChIKey 
UABRBWMZIRBFFZ-HSZRJFAPSA-N

Provenance

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

Method
LigQ nearest_k
Query
R9T
Homolog
C3SBW0

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_0478.

PDB 7

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)