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BDBM221780

E3L010209
Internal ID: BDB010209
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010209/BDB010209.sdf
Basic Properties
Compound ID
E3L010209
Internal ID
BDB010209
Molecular formula
C30H37F3N8O2
Molecular weight
598.674000
Exact mass
598.299157
XLogP
6.2438
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
UGOWHDIDORBORH-GOSISDBHSA-N
SMILES
CCN(CC1CCCCC1)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221780 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclohexylmethyl(ethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221780 (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:BDBM221780 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221780 Open - 10.7270/Q2RF5X1F
PubChem CID136632702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC1CCCCC1)c1nc2nc(-c3noc(=O)[nH]3)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/BDB010209/BDB010209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010209/BDB010209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010209/BDB010209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010209/BDB010209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010209/BDB010209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221780 IC50 27 nM High DOI: 10.7270/Q2RF5X1F 1