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US20240246935, Example 113

E3L034246
Internal ID: BDB034246
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034246/BDB034246.sdf
Basic Properties
Compound ID
E3L034246
Internal ID
BDB034246
Molecular formula
C29H30N4O4
Molecular weight
498.583000
Exact mass
498.226705
XLogP
3.1087
TPSA
102.7400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
FCFHFBKDFKYODE-ZURQMKNRSA-N
SMILES
N#Cc1cccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)c1
Aliases
BDBM686534 (preferred) US20240246935, Example 113 (source_name) BDBM686534 (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:BDBM686534 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686534 Open - 10.7270/Q2V410J9
PubChem CID166469037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034246/BDB034246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034246/BDB034246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034246/BDB034246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034246/BDB034246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034246/BDB034246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686534 EC50 13 nM High DOI: 10.7270/Q2V410J9 1