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BDBM221693

E3L010173
Internal ID: BDB010173
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010173/BDB010173.sdf
Basic Properties
Compound ID
E3L010173
Internal ID
BDB010173
Molecular formula
C31H30F4N8O3
Molecular weight
638.626000
Exact mass
638.237700
XLogP
5.5542
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 2.24900000 nM
2 activity record(s) imported
InChIKey
ILWMDUVWANWQHF-LIXIDFRTSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1
Aliases
BDBM221693 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221693 (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:BDBM221693 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221693 Open - 10.7270/Q2RF5X1F
PubChem CID136632431 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(N3CCOCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010173/BDB010173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010173/BDB010173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010173/BDB010173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010173/BDB010173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010173/BDB010173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221693 IC50 3.053 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221693 IC50 2.249 nM Very high DOI: 10.7270/Q2RF5X1F 1