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US20240246935, Example 93

E3L034230
Internal ID: BDB034230
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034230/BDB034230.sdf
Basic Properties
Compound ID
E3L034230
Internal ID
BDB034230
Molecular formula
C30H30N4O4
Molecular weight
510.594000
Exact mass
510.226705
XLogP
3.1087
TPSA
102.7400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 8
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QELICZDPXLIBGQ-KUJIZVNSSA-N
SMILES
N#Cc1ccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C35CC(C3)C(=O)NC5=O)C4=O)C2)cc1
Aliases
BDBM686514 (preferred) US20240246935, Example 93 (source_name) BDBM686514 (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:BDBM686514 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686514 Open - 10.7270/Q2V410J9
PubChem CID166469070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C2CN([C@H]3CCCC[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/BDB034230/BDB034230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034230/BDB034230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034230/BDB034230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034230/BDB034230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034230/BDB034230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686514 EC50 >10000 nM Low DOI: 10.7270/Q2V410J9 1