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BDBM95518

E3L004124
Internal ID: BDB004124
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004124/BDB004124.sdf
Basic Properties
Compound ID
E3L004124
Internal ID
BDB004124
Molecular formula
C22H32N2O4
Molecular weight
388.508000
Exact mass
388.236208
XLogP
3.8486
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KXMUUPVYJJQRKQ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(c2ccc(OC3CCCCNC3=O)cc2)CC1
Aliases
BDBM95518 (preferred) tert-Butyl 4-[4-(2-oxoazepan-3-yl) oxyphenyl]piperidine-1-carboxylate (source_name) BDBM95518 (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:BDBM95518 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95518 Open - 10.7270/Q2TX3M56
PubChem CID171844172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(c2ccc(OC3CCCCNC3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004124/BDB004124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004124/BDB004124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004124/BDB004124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004124/BDB004124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004124/BDB004124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95518 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1