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BDBM50634586

E3L064480
Internal ID: BDB064480
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064480/BDB064480.sdf
Basic Properties
Compound ID
E3L064480
Internal ID
BDB064480
Molecular formula
C32H35N5O5
Molecular weight
569.662000
Exact mass
569.263819
XLogP
2.8291
TPSA
121.3600
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
QFJHOAKKWQEQJJ-KCWXNJEJSA-N
SMILES
COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1ccccc1CN1CCO[C@@H](C)C1)N=C2c1ccccc1
Aliases
BDBM50634586 (preferred) (3S)-N-(2-methoxyethyl)-3-[[2-[[(2S)-2-methylmorpholin-4-yl]methyl]benzoyl]amino]-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-8-carboxamide (source_name) BDBM50634586 (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:BDBM50634586 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634586 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID172444454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1ccccc1CN1CCO[C@@H](C)C1)N=C2c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064480/BDB064480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064480/BDB064480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064480/BDB064480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064480/BDB064480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064480/BDB064480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634586 IC50 13 nM High DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634586 EC50 2610 nM Low DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1