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US20240287037, Example 12

E3L034516
Internal ID: BDB034516
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034516/BDB034516.sdf
Basic Properties
Compound ID
E3L034516
Internal ID
BDB034516
Molecular formula
C29H37N3O5
Molecular weight
507.631000
Exact mass
507.273321
XLogP
2.8845
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 8
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GNEZLPCLXVGMIC-YCZXEFBRSA-N
SMILES
COC1CCC(C2CN([C@H]3CCC[C@@H]3Oc3ccc4c(c3)CN(C35CC(C3)C(=O)NC5=O)C4=O)C2)CC1
Aliases
BDBM693798 (preferred) US20240287037, Example 12 (source_name) BDBM693798 (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:BDBM693798 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693798 Open - 10.7270/Q26W9GFG
PubChem CID166470143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCC(C2CN([C@H]3CCC[C@@H]3Oc3ccc4c(c3)CN(C35CC(C3)C(=O)NC5=O)C4=O)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034516/BDB034516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034516/BDB034516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034516/BDB034516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034516/BDB034516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034516/BDB034516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693798 EC50 >10000 nM Low DOI: 10.7270/Q26W9GFG 1