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US20240365736, Example 23

E3L034954
Internal ID: BDB034954
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034954/BDB034954.sdf
Basic Properties
Compound ID
E3L034954
Internal ID
BDB034954
Molecular formula
C28H34N4O6
Molecular weight
522.602000
Exact mass
522.247835
XLogP
1.9171
TPSA
109.4400
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
RGHRTUBGGRCNQN-UHFFFAOYSA-N
SMILES
COCCNc1cc(CN2CCOCC2)ccc1COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM702907 (preferred) US20240365736, Example 23 (source_name) BDBM702907 (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:BDBM702907 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM702907 Open - 10.7270/Q2QF8ZC5
PubChem CID172496067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNc1cc(CN2CCOCC2)ccc1COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034954/BDB034954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034954/BDB034954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034954/BDB034954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034954/BDB034954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034954/BDB034954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM702907 Kd 550 nM Moderate DOI: 10.7270/Q2QF8ZC5 1