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BDBM95589

E3L004195
Internal ID: BDB004195
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004195/BDB004195.sdf
Basic Properties
Compound ID
E3L004195
Internal ID
BDB004195
Molecular formula
C22H35NO4
Molecular weight
377.525000
Exact mass
377.256609
XLogP
5.2232
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
27 / 1
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
CHOJEHXYGLOTHO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(CCCCCCCN(C)C(=O)OC(C)(C)C)cc1
Aliases
BDBM95589 (preferred) Ethyl 4-[7-[tert-butoxycarbonyl(methyl) amino]heptyl]benzoate (source_name) BDBM95589 (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:BDBM95589 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95589 Open - 10.7270/Q2TX3M56
PubChem CID175638805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(CCCCCCCN(C)C(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004195/BDB004195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004195/BDB004195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004195/BDB004195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004195/BDB004195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004195/BDB004195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95589 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1