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BDBM575679

E3L028078
Internal ID: BDB028078
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028078/BDB028078.sdf
Basic Properties
Compound ID
E3L028078
Internal ID
BDB028078
Molecular formula
C31H38F2N8O2
Molecular weight
592.695000
Exact mass
592.308579
XLogP
4.0625
TPSA
101.3000
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
BBSAPCGGISPEPS-LJQANCHMSA-N
SMILES
CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)nc3C3CC3)C2=O)n1
Aliases
BDBM575679 (preferred) BDBM575679 (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:BDBM575679 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575679 Open - 10.7270/Q2V98CBJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)nc3C3CC3)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028078/BDB028078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028078/BDB028078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028078/BDB028078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028078/BDB028078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028078/BDB028078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575679 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1