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BDBM781753

E3L042139
Internal ID: BDB042139
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042139/BDB042139.sdf
Basic Properties
Compound ID
E3L042139
Internal ID
BDB042139
Molecular formula
C33H33FN4O3
Molecular weight
552.650000
Exact mass
552.253669
XLogP
3.7399
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
XMMBQNVTIVCQJD-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(CN4CC5CN(C(c6ccccc6)c6ccccc6)CC5C4)cc(F)c3C2=O)C(=O)N1
Aliases
BDBM781753 (preferred) 3-(5-((5-benzhydrylhexahydropyrrolo [3,4-c]pyrrol-2(1H)-yl)methyl)-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781753 (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:BDBM781753 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781753 Open - 10.7270/Q2HH6QVM
PubChem CID171829101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(CN4CC5CN(C(c6ccccc6)c6ccccc6)CC5C4)cc(F)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042139/BDB042139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042139/BDB042139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042139/BDB042139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042139/BDB042139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042139/BDB042139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781753 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1