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BDBM653946

E3L032725
Internal ID: BDB032725
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032725/BDB032725.sdf
Basic Properties
Compound ID
E3L032725
Internal ID
BDB032725
Molecular formula
C26H27ClN4O6
Molecular weight
526.977000
Exact mass
526.161912
XLogP
2.8988
TPSA
126.0700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
FPDLWDMGWHKMBX-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC1CCNC1
Aliases
BDBM653946 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methyl-5-pyrrolidin-3-yloxyphenyl)carbamate (source_name) BDBM653946 (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:BDBM653946 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653946 Open - 10.7270/Q2ZW1R6F
PubChem CID164584059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC1CCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032725/BDB032725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032725/BDB032725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032725/BDB032725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032725/BDB032725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032725/BDB032725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653946 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1