< Back to small molecule database

BDBM718797

E3L035899
Internal ID: BDB035899
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035899/BDB035899.sdf
Basic Properties
Compound ID
E3L035899
Internal ID
BDB035899
Molecular formula
C32H38F3N7O
Molecular weight
593.698000
Exact mass
593.308993
XLogP
4.9968
TPSA
71.5600
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
OJTMFALIPQQIBS-RNBQXIHISA-N
SMILES
CC1CC(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCN(C)C[C@@H]5C(C)C)cn4c3=O)c2)(c2nncn2C)C1
Aliases
BDBM718797 (preferred) BDBM718797 (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:BDBM718797 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718797 Open - 10.7270/Q2FR0259
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCN(C)C[C@@H]5C(C)C)cn4c3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035899/BDB035899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035899/BDB035899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035899/BDB035899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035899/BDB035899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035899/BDB035899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718797 IC50 42 nM High DOI: 10.7270/Q2FR0259 1