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BDBM221733

E3L010189
Internal ID: BDB010189
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010189/BDB010189.sdf
Basic Properties
Compound ID
E3L010189
Internal ID
BDB010189
Molecular formula
C32H33F3N6O2
Molecular weight
590.650000
Exact mass
590.261709
XLogP
6.6340
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
BKTQNXIOZHXKIW-MFUYNUFSSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC34CCc3ccccc34)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221733 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,3-dihydro-1'h-spiro[indene-1,2'-pyrrolidin]-1'-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221733 (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:BDBM221733 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221733 Open - 10.7270/Q2RF5X1F
PubChem CID90325477 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(N3CCCC34CCc3ccccc34)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010189/BDB010189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010189/BDB010189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010189/BDB010189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010189/BDB010189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010189/BDB010189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221733 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1