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US11401256, Example 22

E3L026679
Internal ID: BDB026679
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026679/BDB026679.sdf
Basic Properties
Compound ID
E3L026679
Internal ID
BDB026679
Molecular formula
C24H20N4O4
Molecular weight
428.448000
Exact mass
428.148455
XLogP
3.7674
TPSA
95.3400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
DYLLFHSXVRRUNA-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2c(c1)nc(-c1ccnc(OC)c1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562129 (preferred) US11401256, Example 22 (source_name) BDBM562129 (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:BDBM562129 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562129 Open - 10.7270/Q26976S1
PubChem CID137532003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c(c1)nc(-c1ccnc(OC)c1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026679/BDB026679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026679/BDB026679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026679/BDB026679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026679/BDB026679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026679/BDB026679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562129 Kd 4 nM Very high DOI: 10.7270/Q26976S1 1