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BDBM734327

E3L037062
Internal ID: BDB037062
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037062/BDB037062.sdf
Basic Properties
Compound ID
E3L037062
Internal ID
BDB037062
Molecular formula
C22H25N3O3
Molecular weight
379.460000
Exact mass
379.189592
XLogP
2.9891
TPSA
70.6700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
FWPTYKURHPLQIK-QMRFKDRMSA-N
SMILES
COc1ccc([C@@H](C)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3)cc1
Aliases
BDBM734327 (preferred) 3-[4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (source_name) BDBM734327 (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:BDBM734327 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734327 Open - 10.7270/Q2SX6JS8
PubChem CID176509524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H](C)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037062/BDB037062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037062/BDB037062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037062/BDB037062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037062/BDB037062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037062/BDB037062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM734327 Kd 16 nM High DOI: 10.7270/Q2SX6JS8 1