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BDBM734326

E3L037061
Internal ID: BDB037061
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037061/BDB037061.sdf
Basic Properties
Compound ID
E3L037061
Internal ID
BDB037061
Molecular formula
C18H21N3O4
Molecular weight
343.383000
Exact mass
343.153206
XLogP
1.6883
TPSA
95.5800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
DPXQZHJFZHVEQW-NKUHCKNESA-N
SMILES
CCC[C@H](C)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM734326 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-[[(2S)-pentan-2-yl]amino]isoindole-1,3-dione (source_name) BDBM734326 (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:BDBM734326 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734326 Open - 10.7270/Q2SX6JS8
PubChem CID176224856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037061/BDB037061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037061/BDB037061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037061/BDB037061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037061/BDB037061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037061/BDB037061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM734326 Kd 29 nM High DOI: 10.7270/Q2SX6JS8 1