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BDBM50634580

E3L064474
Internal ID: BDB064474
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064474/BDB064474.sdf
Basic Properties
Compound ID
E3L064474
Internal ID
BDB064474
Molecular formula
C25H24N4O3S
Molecular weight
460.559000
Exact mass
460.156912
XLogP
3.1259
TPSA
83.0300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
LZMOLVWJXWHOPE-UHFFFAOYSA-N
SMILES
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1sccc1CN1CCOCC1
Aliases
BDBM50634580 (preferred) 3-(morpholin-4-ylmethyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide (source_name) BDBM50634580 (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:BDBM50634580 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634580 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID72976441 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)c1sccc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064474/BDB064474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064474/BDB064474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064474/BDB064474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064474/BDB064474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064474/BDB064474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634580 IC50 360 nM Moderate DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1