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BDBM221734

E3L010190
Internal ID: BDB010190
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010190/BDB010190.sdf
Basic Properties
Compound ID
E3L010190
Internal ID
BDB010190
Molecular formula
C28H28F3N9O2
Molecular weight
579.587000
Exact mass
579.231806
XLogP
5.4053
TPSA
139.4400
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 8.11600000 nM
1 activity record(s) imported
InChIKey
UYJBVYHOUCUUFQ-AAFJCEBUSA-N
SMILES
CC(Nc1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccn1
Aliases
BDBM221734 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221734 (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:BDBM221734 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221734 Open - 10.7270/Q2RF5X1F
PubChem CID136632696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010190/BDB010190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010190/BDB010190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010190/BDB010190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010190/BDB010190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010190/BDB010190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221734 IC50 8.116 nM Very high DOI: 10.7270/Q2RF5X1F 1