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BDBM775008

E3L041581
Internal ID: BDB041581
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041581/BDB041581.sdf
Basic Properties
Compound ID
E3L041581
Internal ID
BDB041581
Molecular formula
C33H38F3N9O3
Molecular weight
665.721000
Exact mass
665.304971
XLogP
3.1321
TPSA
124.6700
HBA / HBD
10 / 1
Rotatable bonds
9
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XWKJQWKUPLMRJJ-UHFFFAOYSA-N
SMILES
CN1CCOC2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cc(C5(Cc6nncn6C)COC5)cc(NCCC#N)n3)C4=O)C2)C1
Aliases
BDBM775008 (preferred) BDBM775008 (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:BDBM775008 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775008 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCOC2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cc(C5(Cc6nncn6C)COC5)cc(NCCC#N)n3)C4=O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041581/BDB041581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041581/BDB041581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041581/BDB041581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041581/BDB041581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041581/BDB041581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775008 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1