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BDBM654056

E3L032834
Internal ID: BDB032834
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032834/BDB032834.sdf
Basic Properties
Compound ID
E3L032834
Internal ID
BDB032834
Molecular formula
C25H27N5O5
Molecular weight
477.521000
Exact mass
477.201219
XLogP
2.5800
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
HUPQGYWOOXXMSL-OOJLDXBWSA-N
SMILES
C[C@H]1CCCN1c1ccc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
Aliases
BDBM654056 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate (source_name) BDBM654056 (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:BDBM654056 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654056 Open - 10.7270/Q2ZW1R6F
PubChem CID164584133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN1c1ccc(NC(=O)OCc2ccc3c(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/BDB032834/BDB032834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032834/BDB032834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032834/BDB032834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032834/BDB032834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032834/BDB032834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654056 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1