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PROTAC BTK Degrader-6

E3L064888
Internal ID: BDB064888
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064888/BDB064888.sdf
Basic Properties
Compound ID
E3L064888
Internal ID
BDB064888
Molecular formula
C45H47N11O6
Molecular weight
837.942000
Exact mass
837.371078
XLogP
3.1865
TPSA
192.4300
HBA / HBD
13 / 2
Rotatable bonds
10
Heavy atoms / rings
62 / 10
Activity summary
IC50 unknown 285.00000000 nM
1 activity record(s) imported
InChIKey
SPGWKNITNYHIGX-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
Aliases
BDBM50640859 (preferred) PROTAC BTK Degrader-6 (source_name) BDBM50640859 (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:BDBM50640859 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640859 Open - 10.7270/Q2348R1H PMID: 38321747
PubChem CID168476120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064888/BDB064888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064888/BDB064888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064888/BDB064888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064888/BDB064888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064888/BDB064888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50640859 IC50 285 nM Moderate DOI: 10.7270/Q2348R1H
PMID: 38321747 		1