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BDBM708529

E3L035247
Internal ID: BDB035247
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035247/BDB035247.sdf
Basic Properties
Compound ID
E3L035247
Internal ID
BDB035247
Molecular formula
C38H43N5O3
Molecular weight
617.794000
Exact mass
617.336590
XLogP
4.3197
TPSA
87.5400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
46 / 9
Activity summary
IC50 unknown 2240.00000000 nM
1 activity record(s) imported
InChIKey
SMINYWQGVQLRLO-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(C#CCN3CCN(Cc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708529 (preferred) 3-(5-(3-(4-(4-((3r,5r, 7r)-adamantan-1-yl)benzyl)piperazin-1-yl)prop-1-yn-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708529 (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:BDBM708529 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708529 Open - 10.7270/Q23201CK
PubChem CID169093881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(C#CCN3CCN(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/BDB035247/BDB035247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035247/BDB035247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035247/BDB035247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035247/BDB035247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035247/BDB035247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708529 IC50 2240 nM Low DOI: 10.7270/Q23201CK 1