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BDBM221469

E3L010122
Internal ID: BDB010122
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010122/BDB010122.sdf
Basic Properties
Compound ID
E3L010122
Internal ID
BDB010122
Molecular formula
C28H28F4N6O2
Molecular weight
556.564000
Exact mass
556.220987
XLogP
6.5043
TPSA
104.9600
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.80600000 nM
1 activity record(s) imported
InChIKey
RVSQWYWJCJCCCP-CVEARBPZSA-N
SMILES
C[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
Aliases
BDBM221469 (preferred) 6-{[(1R)-1-cyclobutylethyl]amino}-8-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid (source_name) BDBM221469 (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:BDBM221469 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221469 Open - 10.7270/Q2RF5X1F
PubChem CID90325206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010122/BDB010122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010122/BDB010122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010122/BDB010122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010122/BDB010122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010122/BDB010122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221469 IC50 1.806 nM Very high DOI: 10.7270/Q2RF5X1F 1