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BDBM218217

E3L009976
Internal ID: BDB009976
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009976/BDB009976.sdf
Basic Properties
Compound ID
E3L009976
Internal ID
BDB009976
Molecular formula
C28H26F3N5O2
Molecular weight
521.543000
Exact mass
521.203860
XLogP
5.9577
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 205.00000000 nM
1 activity record(s) imported
InChIKey
PKWTXOHWSKBLIL-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc4c(c3)CCC4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1
Aliases
BDBM218217 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(2,3-dihydro-1h-inden-5-yl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218217 (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:BDBM218217 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218217 Open - 10.7270/Q2RF5X1F
PubChem CID90325612 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(-c3ccc4c(c3)CCC4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009976/BDB009976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009976/BDB009976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009976/BDB009976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009976/BDB009976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009976/BDB009976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218217 IC50 205 nM Moderate DOI: 10.7270/Q2RF5X1F 1