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BDBM775042

E3L041615
Internal ID: BDB041615
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041615/BDB041615.sdf
Basic Properties
Compound ID
E3L041615
Internal ID
BDB041615
Molecular formula
C31H36N8O3
Molecular weight
568.682000
Exact mass
568.291037
XLogP
3.2512
TPSA
129.2700
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
HXVZFYJLVFKRLB-NRFANRHFSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C=O)c3c(c2)C(=O)N(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3)C1
Aliases
BDBM775042 (preferred) BDBM775042 (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:BDBM775042 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775042 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(Cc2cc(C=O)c3c(c2)C(=O)N(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041615/BDB041615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041615/BDB041615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041615/BDB041615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041615/BDB041615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041615/BDB041615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775042 IC50 3 nM Very high DOI: 10.7270/Q26D5ZSD 1