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BDBM221502

E3L010155
Internal ID: BDB010155
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010155/BDB010155.sdf
Basic Properties
Compound ID
E3L010155
Internal ID
BDB010155
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
6.7553
TPSA
104.9600
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.86220000 nM
1 activity record(s) imported
InChIKey
HIYNGUONAJHUKM-VGSWGCGISA-N
SMILES
CC[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccc1
Aliases
BDBM221502 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-phenylpropyl]amino}--7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221502 (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:BDBM221502 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221502 Open - 10.7270/Q2RF5X1F
PubChem CID118558528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010155/BDB010155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010155/BDB010155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010155/BDB010155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010155/BDB010155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010155/BDB010155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221502 IC50 0.8622 nM Very high DOI: 10.7270/Q2RF5X1F 1