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BDBM735415

E3L037086
Internal ID: BDB037086
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037086/BDB037086.sdf
Basic Properties
Compound ID
E3L037086
Internal ID
BDB037086
Molecular formula
C20H21N3O5
Molecular weight
383.404000
Exact mass
383.148121
XLogP
0.5350
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 15200.00000000 nM
1 activity record(s) imported
InChIKey
AMKWFCIAZRVTQI-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc4c(c3C2=O)OC2(CCNCC2)CC4)C(=O)N1
Aliases
BDBM735415 (preferred) 8-(2,6-Dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[2,3-e]isoindole-2,4'-piperidine]-7,9-dione (source_name) BDBM735415 (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:BDBM735415 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735415 Open - 10.7270/Q2N58RXG
PubChem CID169103760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc4c(c3C2=O)OC2(CCNCC2)CC4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037086/BDB037086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037086/BDB037086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037086/BDB037086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037086/BDB037086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037086/BDB037086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735415 IC50 15200 nM Low DOI: 10.7270/Q2N58RXG 1