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BDBM757938

E3L039995
Internal ID: BDB039995
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039995/BDB039995.sdf
Basic Properties
Compound ID
E3L039995
Internal ID
BDB039995
Molecular formula
C28H28F5N5O2
Molecular weight
561.555000
Exact mass
561.216316
XLogP
5.0779
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
ZPTARPXSVGSTJL-WAIKUNEKSA-N
SMILES
C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CC(C)(F)C1
Aliases
BDBM757938 (preferred) BDBM757938 (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:BDBM757938 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757938 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CC(C)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039995/BDB039995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039995/BDB039995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039995/BDB039995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039995/BDB039995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039995/BDB039995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757938 IC50 190 nM Moderate DOI: 10.7270/Q22N572G 1