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BDBM710916

E3L035624
Internal ID: BDB035624
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035624/BDB035624.sdf
Basic Properties
Compound ID
E3L035624
Internal ID
BDB035624
Molecular formula
C30H37F2N7O
Molecular weight
549.670000
Exact mass
549.302765
XLogP
5.4881
TPSA
87.9700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
SIDDXBFGWXCHPV-GGCACFJLSA-N
SMILES
CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)F)C2=O)n1
Aliases
BDBM710916 (preferred) BDBM710916 (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:BDBM710916 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 BDBM710916 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035624/BDB035624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035624/BDB035624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035624/BDB035624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035624/BDB035624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035624/BDB035624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710916 Kd 0.1 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710916 IC50 7.5 nM Very high DOI: 10.7270/Q2G44VSH 1