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BDBM221731

E3L010187
Internal ID: BDB010187
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010187/BDB010187.sdf
Basic Properties
Compound ID
E3L010187
Internal ID
BDB010187
Molecular formula
C29H29F4N9O2
Molecular weight
611.604000
Exact mass
611.238034
XLogP
5.5687
TPSA
130.6500
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 4.63900000 nM
1 activity record(s) imported
InChIKey
WHWNCRQPPZYWFA-AAFJCEBUSA-N
SMILES
CC(c1ccccn1)N(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1
Aliases
BDBM221731 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221731 (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:BDBM221731 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221731 Open - 10.7270/Q2RF5X1F
PubChem CID136632449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccn1)N(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010187/BDB010187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010187/BDB010187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010187/BDB010187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010187/BDB010187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010187/BDB010187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221731 IC50 4.639 nM Very high DOI: 10.7270/Q2RF5X1F 1