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BDBM708509

E3L035227
Internal ID: BDB035227
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035227/BDB035227.sdf
Basic Properties
Compound ID
E3L035227
Internal ID
BDB035227
Molecular formula
C28H37N5O3
Molecular weight
491.636000
Exact mass
491.289640
XLogP
3.4331
TPSA
105.1200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
YINQWPBUTXLGOD-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCCNC34CC5CC(CC3C5)C4)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708509 (preferred) 3-(5-((5-(((3as, 6as)-hexahydro-2,5-methanopentalen-3a(1H)-yl)amino)pentyl) amino)-2-methyl-4-oxoquinazolin-3(4H)-yl) piperidine-2,6-dione (source_name) BDBM708509 (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:BDBM708509 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708509 Open - 10.7270/Q23201CK
PubChem CID175664437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCCNC34CC5CC(CC3C5)C4)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035227/BDB035227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035227/BDB035227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035227/BDB035227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035227/BDB035227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035227/BDB035227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708509 IC50 420 nM Moderate DOI: 10.7270/Q23201CK 1