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BDBM710720

E3L035429
Internal ID: BDB035429
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035429/BDB035429.sdf
Basic Properties
Compound ID
E3L035429
Internal ID
BDB035429
Molecular formula
C33H40F3N7O2
Molecular weight
623.724000
Exact mass
623.319558
XLogP
5.8709
TPSA
97.2000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
Kd unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
AIEPQAYTYHKSAX-FVQXVRMNSA-N
SMILES
CO[C@H]1C[C@](c2cc(NC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710720 (preferred) BDBM710720 (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:BDBM710720 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 BDBM710720 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cc(NC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035429/BDB035429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035429/BDB035429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035429/BDB035429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035429/BDB035429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035429/BDB035429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710720 Kd 11 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710720 IC50 17 nM High DOI: 10.7270/Q2G44VSH 1