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BDBM735400

E3L037071
Internal ID: BDB037071
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037071/BDB037071.sdf
Basic Properties
Compound ID
E3L037071
Internal ID
BDB037071
Molecular formula
C21H20N2O6
Molecular weight
396.399000
Exact mass
396.132136
XLogP
1.2947
TPSA
109.8500
HBA / HBD
6 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
OSKGPRVUSSNXFM-UHFFFAOYSA-N
SMILES
O=C1CCC2(CC1)CCc1cc3c(cc1O2)C(=O)N(C1CCC(=O)NC1=O)C3=O
Aliases
BDBM735400 (preferred) 7-(2,6-Dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-cyclohexane]-1',6,8-trione (source_name) BDBM735400 (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:BDBM735400 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735400 Open - 10.7270/Q2N58RXG
PubChem CID169103735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CC1)CCc1cc3c(cc1O2)C(=O)N(C1CCC(=O)NC1=O)C3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037071/BDB037071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037071/BDB037071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037071/BDB037071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037071/BDB037071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037071/BDB037071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735400 IC50 2100 nM Low DOI: 10.7270/Q2N58RXG 1