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BDBM651630

E3L032165
Internal ID: BDB032165
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032165/BDB032165.sdf
Basic Properties
Compound ID
E3L032165
Internal ID
BDB032165
Molecular formula
C27H23FN4O6
Molecular weight
518.501000
Exact mass
518.160163
XLogP
3.4060
TPSA
126.9300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1550.00000000 nM
1 activity record(s) imported
InChIKey
FCKPSUYEZVTUOK-UHFFFAOYSA-N
SMILES
COc1cc(COC(=O)Nc2ccc(-c3ccccc3F)nc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM651630 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-[6-(2-fluorophenyl)-3-pyridinyl]carbamate (source_name) BDBM651630 (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:BDBM651630 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651630 Open - 10.7270/Q2MP57G5
PubChem CID166074276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC(=O)Nc2ccc(-c3ccccc3F)nc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032165/BDB032165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032165/BDB032165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032165/BDB032165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032165/BDB032165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032165/BDB032165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651630 IC50 1550 nM Low DOI: 10.7270/Q2MP57G5 1