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BDBM733920

E3L036982
Internal ID: BDB036982
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036982/BDB036982.sdf
Basic Properties
Compound ID
E3L036982
Internal ID
BDB036982
Molecular formula
C24H30N4O6
Molecular weight
470.526000
Exact mass
470.216535
XLogP
2.2893
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
LDHGGGSMUVYKQK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
Aliases
BDBM733920 (preferred) Tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azepane-1-carboxylate (source_name) BDBM733920 (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:BDBM733920 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733920 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733920 Open - 10.7270/Q2FN1BRK
PubChem CID138466917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCCCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036982/BDB036982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036982/BDB036982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036982/BDB036982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036982/BDB036982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036982/BDB036982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733920 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records