Ligand profile

EWK

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 6gex UniProt O76290 Formula C₂₂H₁₉N₃OS₂
Mol. weight 405.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EWK
PDB
6gex
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.55 Da
LogP (Crippen) 5.10
H-bond donors 2
H-bond acceptors 5
TPSA 68.01 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.09
Formula C₂₂H₁₉N₃OS₂

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 68.0
  • −1 ≤ LogP ≤ 5 5.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 405.5
  • LogP ≤ 5 5.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
InChI 
InChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)
InChIKey 
SHIMUUKQGMXWNC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13561

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_0984.

PDB 92

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 35

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)