< Back to small molecule database

BDBM221739

E3L010192
Internal ID: BDB010192
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010192/BDB010192.sdf
Basic Properties
Compound ID
E3L010192
Internal ID
BDB010192
Molecular formula
C27H31F3N6O2
Molecular weight
528.579000
Exact mass
528.246059
XLogP
5.7134
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 1.93400000 nM
1 activity record(s) imported
InChIKey
ZDGKAEJIXBUPJJ-APMMTJHUSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3C4CCCC3CC4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221739 (preferred) 8-(8-Azabicyclo[3.2.1]oct-8-yl)-6-{[(1r)-1-cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221739 (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:BDBM221739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221739 Open - 10.7270/Q2RF5X1F
PubChem CID90325649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(N3C4CCCC3CC4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010192/BDB010192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010192/BDB010192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010192/BDB010192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010192/BDB010192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010192/BDB010192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221739 IC50 1.934 nM Very high DOI: 10.7270/Q2RF5X1F 1