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BDBM222382

E3L010252
Internal ID: BDB010252
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010252/BDB010252.sdf
Basic Properties
Compound ID
E3L010252
Internal ID
BDB010252
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
5.8241
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
DHWHZGNQINTVRQ-GOSISDBHSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(CN(C)Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM222382 (preferred) 8-{[Benzyl(methyl)amino]meth-yl}-6-{[(1r)-1-cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222382 (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:BDBM222382 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222382 Open - 10.7270/Q2RF5X1F
PubChem CID90317622 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(CN(C)Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010252/BDB010252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010252/BDB010252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010252/BDB010252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010252/BDB010252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010252/BDB010252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222382 IC50 48 nM High DOI: 10.7270/Q2RF5X1F 1