< Back to small molecule database

BDBM215421

E3L009902
Internal ID: BDB009902
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009902/BDB009902.sdf
Basic Properties
Compound ID
E3L009902
Internal ID
BDB009902
Molecular formula
C26H21F6N5O2
Molecular weight
549.475000
Exact mass
549.159944
XLogP
6.4878
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1407.00000000 nM
1 activity record(s) imported
InChIKey
PELHYRKFKXYVLP-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1
Aliases
BDBM215421 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-7-[4-(trifluoro-methyl)benzyl]-8-[4-(trifluoro-methyl)phenyl]-7h-purine-2-carboxylic acid (source_name) BDBM215421 (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:BDBM215421 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215421 Open - 10.7270/Q2RF5X1F
PubChem CID90318774 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(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009902/BDB009902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009902/BDB009902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009902/BDB009902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009902/BDB009902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009902/BDB009902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215421 IC50 1407 nM Low DOI: 10.7270/Q2RF5X1F 1