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BDBM227006

E3L010941
Internal ID: BDB010941
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010941/BDB010941.sdf
Basic Properties
Compound ID
E3L010941
Internal ID
BDB010941
Molecular formula
C29H33F4N5O
Molecular weight
543.609000
Exact mass
543.262124
XLogP
6.1732
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
RBMVUVGBYXVXMY-CLWPXKJUSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc([C@]4(c5nncn5C)C[C@H](C)C4)c3)c(F)c(C(F)(F)F)c2)C1
Aliases
BDBM227006 (preferred) BDBM227006 (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:BDBM227006 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227006 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc([C@]4(c5nncn5C)C[C@H](C)C4)c3)c(F)c(C(F)(F)F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010941/BDB010941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010941/BDB010941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010941/BDB010941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010941/BDB010941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010941/BDB010941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227006 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1