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BDBM747408

E3L038400
Internal ID: BDB038400
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038400/BDB038400.sdf
Basic Properties
Compound ID
E3L038400
Internal ID
BDB038400
Molecular formula
C29H32F3N9O2
Molecular weight
595.630000
Exact mass
595.263106
XLogP
3.8932
TPSA
126.0200
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
JXRCVKWEFLGCNU-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747408 (preferred) BDBM747408 (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:BDBM747408 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747408 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038400/BDB038400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038400/BDB038400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038400/BDB038400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038400/BDB038400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038400/BDB038400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747408 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1