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BDBM221774

E3L010206
Internal ID: BDB010206
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010206/BDB010206.sdf
Basic Properties
Compound ID
E3L010206
Internal ID
BDB010206
Molecular formula
C29H35F3N8O2
Molecular weight
584.647000
Exact mass
584.283507
XLogP
5.7096
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 478.00000000 nM
1 activity record(s) imported
InChIKey
YSJBCRXEHMDVPE-DUSLRRAJSA-N
SMILES
CC(C)CC1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)C1
Aliases
BDBM221774 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[3-(2-methylpropyl)pyrrolidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221774 (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:BDBM221774 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221774 Open - 10.7270/Q2RF5X1F
PubChem CID136632604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010206/BDB010206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010206/BDB010206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010206/BDB010206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010206/BDB010206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010206/BDB010206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221774 IC50 478 nM Moderate DOI: 10.7270/Q2RF5X1F 1