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BDBM774974

E3L041547
Internal ID: BDB041547
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041547/BDB041547.sdf
Basic Properties
Compound ID
E3L041547
Internal ID
BDB041547
Molecular formula
C35H41F3N12O3
Molecular weight
734.788000
Exact mass
734.337668
XLogP
2.5363
TPSA
154.3900
HBA / HBD
11 / 1
Rotatable bonds
9
Heavy atoms / rings
53 / 8
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
BUWGCDRDDKTFMK-QFIPXVFZSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(N4CCN(C(=O)Cc5nnn[nH]5)CC4)n2)C3=O)C1
Aliases
BDBM774974 (preferred) BDBM774974 (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:BDBM774974 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774974 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(N4CCN(C(=O)Cc5nnn[nH]5)CC4)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041547/BDB041547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041547/BDB041547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041547/BDB041547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041547/BDB041547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041547/BDB041547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774974 IC50 60 nM High DOI: 10.7270/Q26D5ZSD 1