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US20240365736, Example 24

E3L034955
Internal ID: BDB034955
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034955/BDB034955.sdf
Basic Properties
Compound ID
E3L034955
Internal ID
BDB034955
Molecular formula
C30H35N3O7
Molecular weight
549.624000
Exact mass
549.247500
XLogP
2.4681
TPSA
114.4800
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FHKFSHQHPBCJDY-VWLOTQADSA-N
SMILES
COCCCC(=O)c1cc(COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1
Aliases
BDBM702908 (preferred) US20240365736, Example 24 (source_name) BDBM702908 (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:BDBM702908 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM702908 Open - 10.7270/Q2QF8ZC5
PubChem CID172878916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC(=O)c1cc(COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034955/BDB034955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034955/BDB034955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034955/BDB034955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034955/BDB034955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034955/BDB034955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM702908 Kd 550 nM Moderate DOI: 10.7270/Q2QF8ZC5 1