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BDBM723414

E3L036016
Internal ID: BDB036016
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036016/BDB036016.sdf
Basic Properties
Compound ID
E3L036016
Internal ID
BDB036016
Molecular formula
C30H34F3N5O2
Molecular weight
553.629000
Exact mass
553.266460
XLogP
5.3211
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
XGASEPMAOJJKFN-APNKWYJYSA-N
SMILES
CC[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)CCO1
Aliases
BDBM723414 (preferred) BDBM723414 (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:BDBM723414 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723414 Open - 10.7270/Q2251PQ1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036016/BDB036016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036016/BDB036016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036016/BDB036016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036016/BDB036016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036016/BDB036016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723414 IC50 28 nM High DOI: 10.7270/Q2251PQ1 1