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US20240246935, Example 97

E3L034234
Internal ID: BDB034234
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034234/BDB034234.sdf
Basic Properties
Compound ID
E3L034234
Internal ID
BDB034234
Molecular formula
C29H33N3O4
Molecular weight
487.600000
Exact mass
487.247107
XLogP
3.4111
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
NECVJOWEYYAELX-PPCJQXESSA-N
SMILES
CC1(c2ccccc2)CN([C@@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
Aliases
BDBM686518 (preferred) US20240246935, Example 97 (source_name) BDBM686518 (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:BDBM686518 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686518 Open - 10.7270/Q2V410J9
PubChem CID169030303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccccc2)CN([C@@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034234/BDB034234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034234/BDB034234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034234/BDB034234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034234/BDB034234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034234/BDB034234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686518 EC50 31 nM High DOI: 10.7270/Q2V410J9 1