Ligand profile

ZINC238734517

Virtual-screening candidate from ZINC.

Bound to: VK055_3304 — serine/threonine protein kinase

Via homolog UniProt A0A7M4DUC1 Formula C₂₂H₃₁N₃O₈
Tanimoto 0.71
Mol. weight 465.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238734517
UniProt (similar protein)
A0A7M4DUC1
Tanimoto
0.708
Target protein
VK055_3304

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.50 Da
LogP (Crippen) 0.16
H-bond donors 7
H-bond acceptors 8
TPSA 189.27 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 33
Fraction sp³ C 0.55
Formula C₂₂H₃₁N₃O₈

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 189.3
  • −1 ≤ LogP ≤ 5 0.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 465.5
  • LogP ≤ 5 0.16
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 189.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CC(=N)O)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChI 
InChI=1S/C22H31N3O8/c1-10(2)7-13(16-8-12-5-4-6-15(27)18(12)22(32)33-16)25-21(31)20(30)19(29)14(9-17(23)28)24-11(3)26/h4-6,10,13-14,16,19-20,27,29-30H,7-9H2,1-3H3,(H2,23,28)(H,24,26)(H,25,31)/t13-,14-,16-,19-,20-/m0/s1
InChIKey 
JDUNLFCLDFIRFJ-OLOWNEEMSA-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)