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BDBM651617

E3L032152
Internal ID: BDB032152
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032152/BDB032152.sdf
Basic Properties
Compound ID
E3L032152
Internal ID
BDB032152
Molecular formula
C25H26FN5O5
Molecular weight
495.511000
Exact mass
495.191797
XLogP
2.7191
TPSA
120.9400
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
HYPGXPYXGMWSLA-QMRFKDRMSA-N
SMILES
C[C@@H]1CCCN1c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
Aliases
BDBM651617 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate (source_name) BDBM651617 (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:BDBM651617 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651617 Open - 10.7270/Q2MP57G5
PubChem CID166074231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCN1c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032152/BDB032152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032152/BDB032152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032152/BDB032152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032152/BDB032152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032152/BDB032152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651617 IC50 900 nM Moderate DOI: 10.7270/Q2MP57G5 1