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BDBM212789

E3L008682
Internal ID: BDB008682
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008682/BDB008682.sdf
Basic Properties
Compound ID
E3L008682
Internal ID
BDB008682
Molecular formula
C27H26F3N5O4S
Molecular weight
573.597000
Exact mass
573.165760
XLogP
5.2626
TPSA
127.0700
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
AJECDHMSVBXLGO-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(S(C)(=O)=O)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM212789 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(methylsulfonyl)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212789 (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:BDBM212789 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212789 Open - 10.7270/Q2RF5X1F
PubChem CID77847544 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(-c3ccc(S(C)(=O)=O)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008682/BDB008682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008682/BDB008682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008682/BDB008682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008682/BDB008682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008682/BDB008682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212789 IC50 112 nM Moderate DOI: 10.7270/Q2RF5X1F 1