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BDBM735403

E3L037074
Internal ID: BDB037074
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037074/BDB037074.sdf
Basic Properties
Compound ID
E3L037074
Internal ID
BDB037074
Molecular formula
C20H19F2N3O5
Molecular weight
419.384000
Exact mass
419.129277
XLogP
0.7802
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 13900.00000000 nM
1 activity record(s) imported
InChIKey
BGGCEMDQDSOJCM-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC2(CCNCC2)C(F)(F)C4)C(=O)N1
Aliases
BDBM735403 (preferred) 7-(2,6-dioxopiperidin-3-yl)-3,3-difluorospiro[4H-pyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione (source_name) BDBM735403 (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:BDBM735403 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735403 Open - 10.7270/Q2N58RXG
PubChem CID169103712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC2(CCNCC2)C(F)(F)C4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037074/BDB037074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037074/BDB037074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037074/BDB037074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037074/BDB037074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037074/BDB037074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735403 IC50 13900 nM Low DOI: 10.7270/Q2N58RXG 1