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BDBM708520

E3L035238
Internal ID: BDB035238
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035238/BDB035238.sdf
Basic Properties
Compound ID
E3L035238
Internal ID
BDB035238
Molecular formula
C37H45N5O3S
Molecular weight
639.866000
Exact mass
639.324311
XLogP
5.0603
TPSA
87.5400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
46 / 9
Activity summary
IC50 unknown 1980.00000000 nM
1 activity record(s) imported
InChIKey
HYBGNONHBFSJRT-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(SCCN3CCN(Cc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708520 (preferred) 3-(5-((2-(4-(4-((1s, 3s)-adamantan-1-yl) benzyl)piperazin-1-yl)ethyl)thio)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708520 (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:BDBM708520 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708520 Open - 10.7270/Q23201CK
PubChem CID169093845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(SCCN3CCN(Cc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035238/BDB035238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035238/BDB035238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035238/BDB035238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035238/BDB035238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035238/BDB035238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708520 IC50 1980 nM Low DOI: 10.7270/Q23201CK 1