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BDBM224305

E3L010725
Internal ID: BDB010725
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010725/BDB010725.sdf
Basic Properties
Compound ID
E3L010725
Internal ID
BDB010725
Molecular formula
C26H36F2N8O3
Molecular weight
546.623000
Exact mass
546.287843
XLogP
4.0667
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 8.12300000 nM
2 activity record(s) imported
InChIKey
JIHYBCSXGGVPIW-JCCCHCCOSA-N
SMILES
CC1CCC(Cn2c(N3CCOC[C@H]3C)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1(F)F
Aliases
BDBM224305 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM224305 (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:BDBM224305 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224305 Open - 10.7270/Q2RF5X1F
PubChem CID136632555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCC(Cn2c(N3CCOC[C@H]3C)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010725/BDB010725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010725/BDB010725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010725/BDB010725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010725/BDB010725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010725/BDB010725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224305 IC50 8.123 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224305 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1