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BDBM221478

E3L010131
Internal ID: BDB010131
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010131/BDB010131.sdf
Basic Properties
Compound ID
E3L010131
Internal ID
BDB010131
Molecular formula
C23H27F3N6O3
Molecular weight
492.502000
Exact mass
492.209673
XLogP
3.9848
TPSA
125.1900
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
KTDIYIBRNXDKCP-QWHCGFSZSA-N
SMILES
C[C@@H](CO)Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221478 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1 s)-2-hydroxy-1-methylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221478 (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:BDBM221478 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221478 Open - 10.7270/Q2RF5X1F
PubChem CID90318478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CO)Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010131/BDB010131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010131/BDB010131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010131/BDB010131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010131/BDB010131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010131/BDB010131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221478 IC50 86 nM High DOI: 10.7270/Q2RF5X1F 1