< Back to small molecule database

BDBM215784

E3L009937
Internal ID: BDB009937
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009937/BDB009937.sdf
Basic Properties
Compound ID
E3L009937
Internal ID
BDB009937
Molecular formula
C26H21F6N5O3
Molecular weight
565.474000
Exact mass
565.154859
XLogP
6.3676
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
RRWULIZUMHFANF-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccccc3OC(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1
Aliases
BDBM215784 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-[2-(trifluoro-methoxy)phenyl]-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM215784 (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:BDBM215784 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215784 Open - 10.7270/Q2RF5X1F
PubChem CID90318437 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(-c3ccccc3OC(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009937/BDB009937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009937/BDB009937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009937/BDB009937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009937/BDB009937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009937/BDB009937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215784 IC50 21 nM High DOI: 10.7270/Q2RF5X1F 1