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BDBM711137

E3L035840
Internal ID: BDB035840
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035840/BDB035840.sdf
Basic Properties
Compound ID
E3L035840
Internal ID
BDB035840
Molecular formula
C29H31F4N5O2
Molecular weight
557.592000
Exact mass
557.241388
XLogP
4.9285
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 6.10000000 nM
2 activity record(s) imported
InChIKey
KDUCSKMHFONFKI-BFZJZIARSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNCC5(CF)CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711137 (preferred) BDBM711137 (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:BDBM711137 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 BDBM711137 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@](c2cccc(N3Cc4c(cc(CNCC5(CF)CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035840/BDB035840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035840/BDB035840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035840/BDB035840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035840/BDB035840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035840/BDB035840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711137 Kd 6.1 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711137 IC50 17 nM High DOI: 10.7270/Q2G44VSH 1