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BDBM758058

E3L040111
Internal ID: BDB040111
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040111/BDB040111.sdf
Basic Properties
Compound ID
E3L040111
Internal ID
BDB040111
Molecular formula
C34H41F3N8O2
Molecular weight
650.750000
Exact mass
650.330457
XLogP
4.9502
TPSA
99.4900
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
HAPZBUDFGUEAKG-HHHXNRCGSA-N
SMILES
C=CC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM758058 (preferred) BDBM758058 (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:BDBM758058 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758058 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040111/BDB040111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040111/BDB040111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040111/BDB040111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040111/BDB040111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040111/BDB040111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758058 IC50 35 nM High DOI: 10.7270/Q22N572G 1