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BDBM710840

E3L035548
Internal ID: BDB035548
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035548/BDB035548.sdf
Basic Properties
Compound ID
E3L035548
Internal ID
BDB035548
Molecular formula
C33H40F2N6O2
Molecular weight
590.719000
Exact mass
590.318081
XLogP
4.7816
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
43 / 7
Activity summary
Kd unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
SNINXEPVBOIZBX-MUUNZHRXSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC4(COC4)C3)c1)C2=O
Aliases
BDBM710840 (preferred) BDBM710840 (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:BDBM710840 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 BDBM710840 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC4(COC4)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035548/BDB035548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035548/BDB035548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035548/BDB035548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035548/BDB035548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035548/BDB035548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710840 Kd 29 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710840 IC50 46 nM High DOI: 10.7270/Q2G44VSH 1