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BDBM221703

E3L010178
Internal ID: BDB010178
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010178/BDB010178.sdf
Basic Properties
Compound ID
E3L010178
Internal ID
BDB010178
Molecular formula
C30H28F3N7O2
Molecular weight
575.595000
Exact mass
575.225658
XLogP
6.3532
TPSA
110.7500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
MIIUEHHYRGDJPK-GOSISDBHSA-N
SMILES
Cc1cc(-c2ccccc2)nn1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221703 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(5-methyl-3-phenyl-1h-pyrazol-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221703 (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:BDBM221703 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221703 Open - 10.7270/Q2RF5X1F
PubChem CID90318072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccccc2)nn1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010178/BDB010178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010178/BDB010178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010178/BDB010178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010178/BDB010178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010178/BDB010178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221703 IC50 300 nM Moderate DOI: 10.7270/Q2RF5X1F 1