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BDBM224672

E3L010776
Internal ID: BDB010776
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010776/BDB010776.sdf
Basic Properties
Compound ID
E3L010776
Internal ID
BDB010776
Molecular formula
C32H32F3N5O2
Molecular weight
575.635000
Exact mass
575.250810
XLogP
7.6769
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 5.81700000 nM
1 activity record(s) imported
InChIKey
QPFNMMFJOIATLF-LJQANCHMSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(C3=C(c4ccccc4)CCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM224672 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-phenylcyclohex-1-en-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM224672 (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:BDBM224672 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224672 Open - 10.7270/Q2RF5X1F
PubChem CID90325658 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(C3=C(c4ccccc4)CCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010776/BDB010776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010776/BDB010776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010776/BDB010776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010776/BDB010776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010776/BDB010776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224672 IC50 5.817 nM Very high DOI: 10.7270/Q2RF5X1F 1