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BDBM212821

E3L008698
Internal ID: BDB008698
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008698/BDB008698.sdf
Basic Properties
Compound ID
E3L008698
Internal ID
BDB008698
Molecular formula
C30H32F3N5O3
Molecular weight
567.612000
Exact mass
567.245725
XLogP
6.9911
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
ZVKZIXJINSYAMU-QGZVFWFLSA-N
SMILES
COc1ccc(C(C)C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212821 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-methoxy-5-(1-methylethyl)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212821 (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:BDBM212821 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212821 Open - 10.7270/Q2RF5X1F
PubChem CID77847797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)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/BDB008698/BDB008698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008698/BDB008698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008698/BDB008698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008698/BDB008698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008698/BDB008698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212821 IC50 28 nM High DOI: 10.7270/Q2RF5X1F 1