< Back to small molecule database

BDBM221812

E3L010216
Internal ID: BDB010216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010216/BDB010216.sdf
Basic Properties
Compound ID
E3L010216
Internal ID
BDB010216
Molecular formula
C31H31F3N8O2
Molecular weight
604.637000
Exact mass
604.252207
XLogP
5.9609
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
OTGRNRMVSNUCAG-LIXIDFRTSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N(C)C3CCc4ccccc43)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221812 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221812 (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:BDBM221812 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221812 Open - 10.7270/Q2RF5X1F
PubChem CID136632607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N(C)C3CCc4ccccc43)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010216/BDB010216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010216/BDB010216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010216/BDB010216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010216/BDB010216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010216/BDB010216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221812 IC50 61 nM High DOI: 10.7270/Q2RF5X1F 1