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BDBM50634567

E3L064461
Internal ID: BDB064461
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064461/BDB064461.sdf
Basic Properties
Compound ID
E3L064461
Internal ID
BDB064461
Molecular formula
C28H28N4O2
Molecular weight
452.558000
Exact mass
452.221226
XLogP
4.2181
TPSA
73.8000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NBHJTDRUDYWVLE-UHFFFAOYSA-N
SMILES
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCCCC1
Aliases
BDBM50634567 (preferred) N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(piperidin-1-ylmethyl)benzamide (source_name) BDBM50634567 (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:BDBM50634567 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634567 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID172464085 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)c1ccccc1CN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064461/BDB064461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064461/BDB064461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064461/BDB064461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064461/BDB064461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064461/BDB064461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634567 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1