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BDBM50634584

E3L064478
Internal ID: BDB064478
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064478/BDB064478.sdf
Basic Properties
Compound ID
E3L064478
Internal ID
BDB064478
Molecular formula
C28H28N4O3
Molecular weight
468.557000
Exact mass
468.216141
XLogP
3.4529
TPSA
83.0300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
LUBOWXSLYHJEPT-AFMDSPMNSA-N
SMILES
C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
Aliases
BDBM50634584 (preferred) 2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (source_name) BDBM50634584 (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:BDBM50634584 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634584 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID172450922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064478/BDB064478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064478/BDB064478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064478/BDB064478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064478/BDB064478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064478/BDB064478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634584 IC50 13 nM High DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634584 EC50 14000 nM Low DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1