Ligand profile

ZINC5454342

Virtual-screening candidate from ZINC.

Bound to: VK055_3304 — serine/threonine protein kinase

Via homolog UniProt A0A7M4DUC1 Formula C₂₁H₃₂N₂O₆
Tanimoto 0.80
Mol. weight 408.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5454342
UniProt (similar protein)
A0A7M4DUC1
Tanimoto
0.797
Target protein
VK055_3304

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.50 Da
LogP (Crippen) 0.71
H-bond donors 5
H-bond acceptors 7
TPSA 142.11 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.62
Formula C₂₁H₃₂N₂O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 142.1
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 142.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)C(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1
InChI 
InChI=1S/C21H32N2O6/c1-10(2)8-13(23-20(27)19(26)18(25)17(22)11(3)4)15-9-12-6-5-7-14(24)16(12)21(28)29-15/h5-7,10-11,13,15,17-19,24-26H,8-9,22H2,1-4H3,(H,23,27)/t13-,15+,17+,18+,19+/m0/s1
InChIKey 
FFHBLZAZBVDUEH-RSACRBQFSA-N

Provenance

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

Method
LigQ nearest_k
Query
UAM
Homolog
A0A7M4DUC1

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_3304.

PDB 2

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)