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BDBM213883

E3L008826
Internal ID: BDB008826
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008826/BDB008826.sdf
Basic Properties
Compound ID
E3L008826
Internal ID
BDB008826
Molecular formula
C29H29F3N6O3
Molecular weight
566.584000
Exact mass
566.225323
XLogP
5.6877
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 116.00000000 nM
1 activity record(s) imported
InChIKey
WVBDBMMKKCVCDG-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc4c(c3)OCCN4C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213883 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-methyl-3,4-dihydro-2h-1,4-benzoxazin-7-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213883 (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:BDBM213883 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213883 Open - 10.7270/Q2RF5X1F
PubChem CID118558990 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(-c3ccc4c(c3)OCCN4C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008826/BDB008826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008826/BDB008826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008826/BDB008826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008826/BDB008826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008826/BDB008826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213883 IC50 116 nM Moderate DOI: 10.7270/Q2RF5X1F 1