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BDBM87350

E3L003798
Internal ID: BDB003798
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003798/BDB003798.sdf
Basic Properties
Compound ID
E3L003798
Internal ID
BDB003798
Molecular formula
C14H23N5O3
Molecular weight
309.370000
Exact mass
309.180090
XLogP
1.1440
TPSA
98.1400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JTHUUBDVROYBNW-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCc1cn(C2CCCCNC2=O)nn1
Aliases
BDBM87350 (preferred) tert-Butyl N-[[1-(2-oxoazepan-3-yl)triazol-4-yl]methyl]carbamate (source_name) BDBM87350 (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:BDBM87350 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87350 Open - 10.7270/Q2TX3M56
PubChem CID176081787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCc1cn(C2CCCCNC2=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003798/BDB003798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003798/BDB003798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003798/BDB003798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003798/BDB003798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003798/BDB003798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87350 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1