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BDBM50623382

E3L063656
Internal ID: BDB063656
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB063656/BDB063656.sdf
Basic Properties
Compound ID
E3L063656
Internal ID
BDB063656
Molecular formula
C43H46N10O9
Molecular weight
846.902000
Exact mass
846.344923
XLogP
2.1303
TPSA
255.8400
HBA / HBD
13 / 5
Rotatable bonds
16
Heavy atoms / rings
62 / 7
Activity summary
Kd unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
YNNBDJQWDDDBRU-OAMJFVEXSA-N
SMILES
CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Aliases
BDBM50623382 (preferred) BDBM50623382 (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:BDBM50623382 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623382 Open - 10.1016/j.ejmech.2023.115127 PMID: 36724631
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063656/BDB063656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063656/BDB063656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063656/BDB063656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063656/BDB063656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063656/BDB063656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50623382 Kd 490 nM Moderate DOI: 10.1016/j.ejmech.2023.115127
PMID: 36724631 		1