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BDBM221498

E3L010151
Internal ID: BDB010151
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010151/BDB010151.sdf
Basic Properties
Compound ID
E3L010151
Internal ID
BDB010151
Molecular formula
C27H28F3N7O2
Molecular weight
539.562000
Exact mass
539.225658
XLogP
5.7602
TPSA
117.8500
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.05400000 nM
1 activity record(s) imported
InChIKey
HCHZJGMJCDNLEL-AAFJCEBUSA-N
SMILES
CC(Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1cccnc1
Aliases
BDBM221498 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(1-pyridin-3-ylethyl)amino]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221498 (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:BDBM221498 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221498 Open - 10.7270/Q2RF5X1F
PubChem CID90318449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010151/BDB010151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010151/BDB010151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010151/BDB010151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010151/BDB010151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010151/BDB010151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221498 IC50 3.054 nM Very high DOI: 10.7270/Q2RF5X1F 1