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BDBM218210

E3L009972
Internal ID: BDB009972
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009972/BDB009972.sdf
Basic Properties
Compound ID
E3L009972
Internal ID
BDB009972
Molecular formula
C25H25F3N8O2
Molecular weight
526.523000
Exact mass
526.205257
XLogP
4.3250
TPSA
121.9500
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1024.00000000 nM
1 activity record(s) imported
InChIKey
GRBXYKRBJHQYGZ-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cnc(N(C)C)nc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1
Aliases
BDBM218210 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-[2-(dimethyl-amino)pyrimidin-5-yl]-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218210 (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:BDBM218210 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218210 Open - 10.7270/Q2RF5X1F
PubChem CID90325548 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(-c3cnc(N(C)C)nc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009972/BDB009972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009972/BDB009972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009972/BDB009972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009972/BDB009972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009972/BDB009972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218210 IC50 1024 nM Low DOI: 10.7270/Q2RF5X1F 1