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US20240365736, Example 22

E3L034953
Internal ID: BDB034953
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034953/BDB034953.sdf
Basic Properties
Compound ID
E3L034953
Internal ID
BDB034953
Molecular formula
C29H35N3O6
Molecular weight
521.614000
Exact mass
521.252586
XLogP
2.4378
TPSA
97.4100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
Kd < 100.00000000 nM
1 activity record(s) imported
InChIKey
CAOFXMJQXIJBGC-UHFFFAOYSA-N
SMILES
COCCCc1cc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1
Aliases
BDBM702906 (preferred) US20240365736, Example 22 (source_name) BDBM702906 (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:BDBM702906 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM702906 Open - 10.7270/Q2QF8ZC5
PubChem CID172878915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034953/BDB034953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034953/BDB034953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034953/BDB034953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034953/BDB034953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034953/BDB034953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM702906 Kd <100 nM High DOI: 10.7270/Q2QF8ZC5 1