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BDBM708500

E3L035218
Internal ID: BDB035218
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035218/BDB035218.sdf
Basic Properties
Compound ID
E3L035218
Internal ID
BDB035218
Molecular formula
C27H40N6O3
Molecular weight
496.656000
Exact mass
496.316189
XLogP
2.6825
TPSA
99.5700
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
IPEJHFSMGXDMIA-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCCCCN3CCCN(C)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708500 (preferred) 3-(2-methyl-5-((7-(4-methyl-1,4-diazepan-1-yl)heptyl)amino)-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708500 (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:BDBM708500 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708500 Open - 10.7270/Q23201CK
PubChem CID169093854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCCCCN3CCCN(C)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035218/BDB035218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035218/BDB035218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035218/BDB035218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035218/BDB035218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035218/BDB035218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708500 IC50 1800 nM Low DOI: 10.7270/Q23201CK 1