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BDBM50404378

E3L055209
Internal ID: BDB055209
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB055209/BDB055209.sdf
Basic Properties
Compound ID
E3L055209
Internal ID
BDB055209
Molecular formula
C48H50ClFN10O6
Molecular weight
917.443000
Exact mass
916.358735
XLogP
5.1057
TPSA
183.6500
HBA / HBD
13 / 4
Rotatable bonds
14
Heavy atoms / rings
66 / 9
Activity summary
EC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
HIBGKXYCBQYVSE-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
Aliases
BDBM50404378 (preferred) BDBM50404378 (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:BDBM50404378 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404378 Open - 10.7270/Q2833X64 PMID: 35763424
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055209/BDB055209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055209/BDB055209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055209/BDB055209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055209/BDB055209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055209/BDB055209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50404378 EC50 79 nM High DOI: 10.7270/Q2833X64
PMID: 35763424 		1