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PROTAC BTK Degrader-9

E3L064889
Internal ID: BDB064889
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064889/BDB064889.sdf
Basic Properties
Compound ID
E3L064889
Internal ID
BDB064889
Molecular formula
C46H52FN13O5
Molecular weight
886.006000
Exact mass
885.419840
XLogP
4.7624
TPSA
205.4700
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
65 / 9
Activity summary
IC50 unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
YJSLNCQHRATHFV-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
Aliases
BDBM50640860 (preferred) PROTAC BTK Degrader-9 (source_name) BDBM50640860 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50640860 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640860 Open - 10.7270/Q2348R1H PMID: 38321747
PubChem CID171037439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064889/BDB064889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064889/BDB064889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064889/BDB064889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064889/BDB064889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064889/BDB064889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50640860 IC50 248 nM Moderate DOI: 10.7270/Q2348R1H
PMID: 38321747 		1