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US11401256, Example 45

E3L026701
Internal ID: BDB026701
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026701/BDB026701.sdf
Basic Properties
Compound ID
E3L026701
Internal ID
BDB026701
Molecular formula
C24H18F3N5O2
Molecular weight
465.435000
Exact mass
465.141259
XLogP
4.3506
TPSA
88.9100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
MEVQHOOPYAGAOO-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1ccncc1C(F)(F)F)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562152 (preferred) US11401256, Example 45 (source_name) BDBM562152 (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:BDBM562152 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562152 Open - 10.7270/Q26976S1
PubChem CID137531986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1ccncc1C(F)(F)F)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026701/BDB026701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026701/BDB026701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026701/BDB026701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026701/BDB026701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026701/BDB026701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562152 Kd 27 nM High DOI: 10.7270/Q26976S1 1