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BDBM50634576

E3L064470
Internal ID: BDB064470
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064470/BDB064470.sdf
Basic Properties
Compound ID
E3L064470
Internal ID
BDB064470
Molecular formula
C29H26N6O2
Molecular weight
490.567000
Exact mass
490.211724
XLogP
3.4445
TPSA
91.6200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 710.00000000 nM
1 activity record(s) imported
InChIKey
UMTKGGFXGXHIQY-UHFFFAOYSA-N
SMILES
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCn2nccc2C1
Aliases
BDBM50634576 (preferred) 2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide (source_name) BDBM50634576 (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:BDBM50634576 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634576 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID172456557 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)c1ccccc1CN1CCn2nccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064470/BDB064470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064470/BDB064470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064470/BDB064470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064470/BDB064470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064470/BDB064470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634576 IC50 710 nM Moderate DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1