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BDBM653555

E3L032540
Internal ID: BDB032540
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032540/BDB032540.sdf
Basic Properties
Compound ID
E3L032540
Internal ID
BDB032540
Molecular formula
C19H21N3O5
Molecular weight
371.393000
Exact mass
371.148121
XLogP
0.3410
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
MRTAHKBGZKGBRA-ZDUSSCGKSA-N
SMILES
O=C1CC[C@H](N2Cc3c(ccc4c3OCC3(CCNCC3)O4)C2=O)C(=O)N1
Aliases
BDBM653555 (preferred) (S)-3-(7'-oxo-7',9'-dihydro-2'H,8'H-spiro[piperidine-4,3'-[1,4]dioxino[2,3-e]isoindol]-8'-yl)piperidine-2,6-dione (source_name) BDBM653555 (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:BDBM653555 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653555 Open - 10.7270/Q24J0K9F
PubChem CID170728102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c(ccc4c3OCC3(CCNCC3)O4)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032540/BDB032540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032540/BDB032540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032540/BDB032540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032540/BDB032540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032540/BDB032540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653555 IC50 330 nM Moderate DOI: 10.7270/Q24J0K9F 1