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BDBM575665

E3L028064
Internal ID: BDB028064
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028064/BDB028064.sdf
Basic Properties
Compound ID
E3L028064
Internal ID
BDB028064
Molecular formula
C30H33F5N6O3
Molecular weight
620.623000
Exact mass
620.253430
XLogP
4.7758
TPSA
85.6100
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
WIBSWIYCGWVBDZ-GOSISDBHSA-N
SMILES
CCOc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM575665 (preferred) BDBM575665 (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:BDBM575665 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575665 Open - 10.7270/Q2V98CBJ; 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028064/BDB028064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028064/BDB028064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028064/BDB028064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028064/BDB028064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028064/BDB028064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575665 IC50 22 nM High DOI: 10.7270/Q22N572G 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575665 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1