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BDBM221468

E3L010121
Internal ID: BDB010121
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010121/BDB010121.sdf
Basic Properties
Compound ID
E3L010121
Internal ID
BDB010121
Molecular formula
C28H30F3N7O2
Molecular weight
553.589000
Exact mass
553.241308
XLogP
5.9597
TPSA
131.8400
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.62400000 nM
1 activity record(s) imported
InChIKey
UVTXIGRMOCTEDE-OAHLLOKOSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1
Aliases
BDBM221468 (preferred) 7-[2-amino-4-(trifluoromethyl)benzyl]-6-{[(1R)-1-cyclobutylethyl]amino}-8-[4-(propan-2-yl)pyridin-2-yl]-7H-purine-2-carboxylic acid (source_name) BDBM221468 (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:BDBM221468 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221468 Open - 10.7270/Q2RF5X1F
PubChem CID90318431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010121/BDB010121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010121/BDB010121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010121/BDB010121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010121/BDB010121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010121/BDB010121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221468 IC50 1.624 nM Very high DOI: 10.7270/Q2RF5X1F 1