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BDBM224676

E3L010779
Internal ID: BDB010779
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010779/BDB010779.sdf
Basic Properties
Compound ID
E3L010779
Internal ID
BDB010779
Molecular formula
C30H30F3N5O3
Molecular weight
565.596000
Exact mass
565.230074
XLogP
6.0897
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.80000000 nM
2 activity record(s) imported
InChIKey
YITRYJFBWGQBHG-UIFUMHDPSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(C3COCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM224676 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-phenyltetrahydrofuran-3-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM224676 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM224676 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224676 Open - 10.7270/Q2RF5X1F
PubChem CID90320125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(C3COCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010779/BDB010779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010779/BDB010779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010779/BDB010779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010779/BDB010779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010779/BDB010779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224676 IC50 29 nM High DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224676 IC50 3.8 nM Very high DOI: 10.7270/Q2RF5X1F 1