< Back to small molecule database

BDBM221508

E3L010161
Internal ID: BDB010161
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010161/BDB010161.sdf
Basic Properties
Compound ID
E3L010161
Internal ID
BDB010161
Molecular formula
C25H29F3N6O3
Molecular weight
518.540000
Exact mass
518.225323
XLogP
5.1767
TPSA
122.0300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 324.00000000 nM
1 activity record(s) imported
InChIKey
SZSHBATUGFKWTI-CQSZACIVSA-N
SMILES
CC(C)CC(=O)Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221508 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3-methylbutanoyl)amino]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221508 (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:BDBM221508 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221508 Open - 10.7270/Q2RF5X1F
PubChem CID90318155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010161/BDB010161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010161/BDB010161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010161/BDB010161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010161/BDB010161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010161/BDB010161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221508 IC50 324 nM Moderate DOI: 10.7270/Q2RF5X1F 1