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BDBM50634568

E3L064462
Internal ID: BDB064462
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064462/BDB064462.sdf
Basic Properties
Compound ID
E3L064462
Internal ID
BDB064462
Molecular formula
C26H24N4O3
Molecular weight
440.503000
Exact mass
440.184841
XLogP
3.0688
TPSA
83.0300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GGANEDYFSGOLGF-UHFFFAOYSA-N
SMILES
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1
Aliases
BDBM50634568 (preferred) 2-morpholin-4-yl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide (source_name) BDBM50634568 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634568 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634568 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID11662155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064462/BDB064462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064462/BDB064462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064462/BDB064462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064462/BDB064462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064462/BDB064462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634568 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1