Ligand profile

1DY

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt Q9H2K2 Formula C₂₅H₂₂N₄O₄
pchembl 8.70 ~2.0 nM
Mol. weight 442.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1DY
UniProt (similar protein)
Q9H2K2
pchembl
8.700 (~2.0 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.48 Da
LogP (Crippen) 3.76
H-bond donors 3
H-bond acceptors 5
TPSA 113.18 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.12
Formula C₂₅H₂₂N₄O₄

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 113.2
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 113.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
InChI 
InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
InChIKey 
WWKKOAKRYQQEBT-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
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00644

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_3566.

PDB 125

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

Ligand PDB entry

ChEMBL 99

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)