< Back to small molecule database

BDBM50610870

E3L063069
Internal ID: BDB063069
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB063069/BDB063069.sdf
Basic Properties
Compound ID
E3L063069
Internal ID
BDB063069
Molecular formula
C44H47N9O9
Molecular weight
845.914000
Exact mass
845.349674
XLogP
2.7353
TPSA
242.9500
HBA / HBD
12 / 5
Rotatable bonds
16
Heavy atoms / rings
62 / 7
Activity summary
Kd unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
UXAPQGBETYKLBT-BKPPXGSPSA-N
SMILES
CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Aliases
BDBM50610870 (preferred) BDBM50610870 (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:BDBM50610870 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610870 Open - 10.7270/Q27948WC PMID: 34411892
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=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/BDB063069/BDB063069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063069/BDB063069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063069/BDB063069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063069/BDB063069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063069/BDB063069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50610870 Kd 490 nM Moderate DOI: 10.7270/Q27948WC
PMID: 34411892 		1