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BDBM222677

E3L010257
Internal ID: BDB010257
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010257/BDB010257.sdf
Basic Properties
Compound ID
E3L010257
Internal ID
BDB010257
Molecular formula
C25H27F3N6O3
Molecular weight
516.524000
Exact mass
516.209673
XLogP
4.3319
TPSA
122.0300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
AJWGEIMYQICPIB-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCC3CC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM222677 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(cyclopropylmethyl)carba-moyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222677 (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:BDBM222677 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222677 Open - 10.7270/Q2RF5X1F
PubChem CID90325040 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(C(=O)NCC3CC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010257/BDB010257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010257/BDB010257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010257/BDB010257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010257/BDB010257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010257/BDB010257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222677 IC50 68 nM High DOI: 10.7270/Q2RF5X1F 1