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BDBM747539

E3L038531
Internal ID: BDB038531
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038531/BDB038531.sdf
Basic Properties
Compound ID
E3L038531
Internal ID
BDB038531
Molecular formula
C34H32F3N7O3
Molecular weight
643.670000
Exact mass
643.251873
XLogP
6.8393
TPSA
117.2400
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
47 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
PISNRBZAQSYHRN-UHFFFAOYSA-N
SMILES
CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O)C(=O)OC(C)(C)C
Aliases
BDBM747539 (preferred) BDBM747539 (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:BDBM747539 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747539 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O)C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038531/BDB038531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038531/BDB038531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038531/BDB038531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038531/BDB038531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038531/BDB038531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747539 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1