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BDBM653971

E3L032750
Internal ID: BDB032750
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032750/BDB032750.sdf
Basic Properties
Compound ID
E3L032750
Internal ID
BDB032750
Molecular formula
C25H27N5O5
Molecular weight
477.521000
Exact mass
477.201219
XLogP
2.4375
TPSA
120.9400
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
NOBVKMHCARAWNC-UHFFFAOYSA-N
SMILES
CC1CCN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)C1
Aliases
BDBM653971 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]carbamate (source_name) BDBM653971 (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:BDBM653971 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653971 Open - 10.7270/Q2ZW1R6F
PubChem CID164584335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032750/BDB032750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032750/BDB032750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032750/BDB032750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032750/BDB032750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032750/BDB032750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653971 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1