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BDBM710663

E3L035372
Internal ID: BDB035372
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035372/BDB035372.sdf
Basic Properties
Compound ID
E3L035372
Internal ID
BDB035372
Molecular formula
C33H42F2N6O2
Molecular weight
592.735000
Exact mass
592.333731
XLogP
5.2420
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
YJMWLWKXYJRSBL-SLNMLDGESA-N
SMILES
COC1CC([C@H](c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)F)C3=O)c2)c2nncn2C)C1
Aliases
BDBM710663 (preferred) BDBM710663 (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:BDBM710663 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710663 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC([C@H](c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)F)C3=O)c2)c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035372/BDB035372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035372/BDB035372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035372/BDB035372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035372/BDB035372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035372/BDB035372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710663 Kd 120 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710663 IC50 200 nM Moderate DOI: 10.7270/Q2G44VSH 1