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BDBM708527

E3L035245
Internal ID: BDB035245
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035245/BDB035245.sdf
Basic Properties
Compound ID
E3L035245
Internal ID
BDB035245
Molecular formula
C32H43N5O3S
Molecular weight
577.795000
Exact mass
577.308661
XLogP
3.9988
TPSA
87.5400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
ZBXSOEVRFZGEAG-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(SCCCN3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708527 (preferred) 3-(5-((3-(4-(((1s,3s)-adamantan-1-yl)methyl)piperazin-1-yl)propyl)thio)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708527 (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:BDBM708527 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708527 Open - 10.7270/Q23201CK
PubChem CID169093871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(SCCCN3CCN(CC45CC6CC(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/BDB035245/BDB035245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035245/BDB035245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035245/BDB035245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035245/BDB035245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035245/BDB035245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708527 IC50 2400 nM Low DOI: 10.7270/Q23201CK 1