< Back to small molecule database

BDBM221461

E3L010115
Internal ID: BDB010115
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010115/BDB010115.sdf
Basic Properties
Compound ID
E3L010115
Internal ID
BDB010115
Molecular formula
C29H29F3N6O3
Molecular weight
566.584000
Exact mass
566.225323
XLogP
5.4131
TPSA
136.0200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
LVVGYDRZBZSCRX-OAQYLSRUSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCC(N)=O)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221461 (preferred) 6-{[(1r)-4-Amino-1-cyclobutyl-4-oxobutyl]amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221461 (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:BDBM221461 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221461 Open - 10.7270/Q2RF5X1F
PubChem CID90317974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCC(N)=O)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010115/BDB010115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010115/BDB010115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010115/BDB010115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010115/BDB010115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010115/BDB010115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221461 IC50 55 nM High DOI: 10.7270/Q2RF5X1F 1