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BDBM557657

E3L026399
Internal ID: BDB026399
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026399/BDB026399.sdf
Basic Properties
Compound ID
E3L026399
Internal ID
BDB026399
Molecular formula
C28H39N7O8
Molecular weight
601.661000
Exact mass
601.286011
XLogP
1.1507
TPSA
169.8300
HBA / HBD
10 / 2
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
BUTCKJYGXUWKBJ-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cn(CCOCCOCCOCCNC(=O)OC(C)(C)C)nn3)cc21
Aliases
BDBM557657 (preferred) tert-butyl N-[2-[2-[2-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]carbamate (source_name) BDBM557657 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557657 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557657 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557657 Open - 10.7270/Q23T9MFH
PubChem CID138496393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cn(CCOCCOCCOCCNC(=O)OC(C)(C)C)nn3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026399/BDB026399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026399/BDB026399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026399/BDB026399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026399/BDB026399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026399/BDB026399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557657 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 2 source records