< Back to small molecule database

US20240246935, Example 95

E3L034232
Internal ID: BDB034232
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034232/BDB034232.sdf
Basic Properties
Compound ID
E3L034232
Internal ID
BDB034232
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
SLXLIDSVARTODS-JFHSDLNVSA-N
SMILES
N#Cc1ccccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C24CC(C2)C(=O)NC4=O)C3=O)C1
Aliases
BDBM686516 (preferred) US20240246935, Example 95 (source_name) BDBM686516 (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:BDBM686516 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686516 Open - 10.7270/Q2V410J9
PubChem CID166468863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C24CC(C2)C(=O)NC4=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034232/BDB034232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034232/BDB034232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034232/BDB034232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034232/BDB034232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034232/BDB034232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686516 EC50 >10000 nM Low DOI: 10.7270/Q2V410J9 1