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BDBM708522

E3L035240
Internal ID: BDB035240
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035240/BDB035240.sdf
Basic Properties
Compound ID
E3L035240
Internal ID
BDB035240
Molecular formula
C30H37N5O4
Molecular weight
531.657000
Exact mass
531.284555
XLogP
2.5432
TPSA
104.6100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 8
Activity summary
IC50 unknown 3580.00000000 nM
1 activity record(s) imported
InChIKey
PHTSIUCIFIKUJC-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708522 (preferred) 3-(5-((4-((1s,3s)-adamantane-1-carbonyl)piperazin-1-yl)methyl)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708522 (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:BDBM708522 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708522 Open - 10.7270/Q23201CK
PubChem CID169759438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035240/BDB035240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035240/BDB035240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035240/BDB035240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035240/BDB035240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035240/BDB035240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708522 IC50 3580 nM Low DOI: 10.7270/Q23201CK 1