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BDBM747671

E3L038663
Internal ID: BDB038663
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038663/BDB038663.sdf
Basic Properties
Compound ID
E3L038663
Internal ID
BDB038663
Molecular formula
C31H29F3N8O
Molecular weight
586.622000
Exact mass
586.241642
XLogP
4.7814
TPSA
111.7600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
SSHNSEDDWNFIIW-UHFFFAOYSA-N
SMILES
CNCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
Aliases
BDBM747671 (preferred) 4-[2-cyclopropyl-6-[5-[[2-(methylamino)ethylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747671 (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:BDBM747671 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747671 Open - 10.7270/Q279498Q
PubChem CID167420917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038663/BDB038663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038663/BDB038663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038663/BDB038663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038663/BDB038663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038663/BDB038663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747671 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1