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BDBM213877

E3L008820
Internal ID: BDB008820
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008820/BDB008820.sdf
Basic Properties
Compound ID
E3L008820
Internal ID
BDB008820
Molecular formula
C28H28F3N5O3
Molecular weight
539.558000
Exact mass
539.214424
XLogP
6.1761
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 9.96700000 nM
1 activity record(s) imported
InChIKey
ALITUHWAULPBKY-MRXNPFEDSA-N
SMILES
COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM213877 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-methoxy-5-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213877 (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:BDBM213877 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213877 Open - 10.7270/Q2RF5X1F
PubChem CID90318038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008820/BDB008820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008820/BDB008820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008820/BDB008820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008820/BDB008820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008820/BDB008820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213877 IC50 9.967 nM Very high DOI: 10.7270/Q2RF5X1F 1