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BDBM50570886

E3L060890
Internal ID: BDB060890
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060890/BDB060890.sdf
Basic Properties
Compound ID
E3L060890
Internal ID
BDB060890
Molecular formula
C35H35Cl2N7O9S
Molecular weight
800.678000
Exact mass
799.159402
XLogP
4.1667
TPSA
214.5600
HBA / HBD
14 / 4
Rotatable bonds
13
Heavy atoms / rings
54 / 5
Activity summary
IC50 unknown 20700.00000000 nM
1 activity record(s) imported
InChIKey
OUHYRQKOYDLKET-OLUOZRNISA-N
SMILES
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)s1)C(=O)OCOC(=O)C(C)(C)C
Aliases
BDBM50570886 (preferred) BDBM50570886 (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:BDBM50570886 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570886 Open - 10.1016/j.ejmech.2021.113435 PMID: 33892272
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)s1)C(=O)OCOC(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060890/BDB060890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060890/BDB060890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060890/BDB060890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060890/BDB060890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060890/BDB060890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50570886 IC50 20700 nM Low DOI: 10.1016/j.ejmech.2021.113435
PMID: 33892272 		1