Ligand profile

ZINC896042

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt C3SBW0 Formula C₁₇H₁₉NO₃
Tanimoto 0.67
Mol. weight 285.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC896042
UniProt (similar protein)
C3SBW0
Tanimoto
0.674
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.34 Da
LogP (Crippen) 2.54
H-bond donors 3
H-bond acceptors 4
TPSA 61.72 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.29
Formula C₁₇H₁₉NO₃

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 61.7
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 61.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2
InChI 
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1
InChIKey 
LVVKXRQZSRUVPY-OAHLLOKOSA-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)