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BDBM747357

E3L038349
Internal ID: BDB038349
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038349/BDB038349.sdf
Basic Properties
Compound ID
E3L038349
Internal ID
BDB038349
Molecular formula
C20H28N8O2
Molecular weight
412.498000
Exact mass
412.233522
XLogP
2.7341
TPSA
111.7800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
RRRQVXIMBAKMMB-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(CNC(=O)OC(C)(C)C)n1
Aliases
BDBM747357 (preferred) tert-butyl N-[[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]methyl]carbamate (source_name) BDBM747357 (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:BDBM747357 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747357 Open - 10.7270/Q279498Q
PubChem CID165410823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(CNC(=O)OC(C)(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038349/BDB038349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038349/BDB038349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038349/BDB038349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038349/BDB038349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038349/BDB038349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747357 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1