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BDBM222701

E3L010281
Internal ID: BDB010281
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010281/BDB010281.sdf
Basic Properties
Compound ID
E3L010281
Internal ID
BDB010281
Molecular formula
C31H32F4N6O2
Molecular weight
596.629000
Exact mass
596.252287
XLogP
7.0848
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
GUVPZORGCUFSDC-RBUKOAKNSA-N
SMILES
C=CCN(c1nc(C(=O)O)nc2nc(N[C@@H](C)c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)[C@H](C)C1CCC1
Aliases
BDBM222701 (preferred) 6-{[(1r)-1-Cyclobutylethyl](prop-2-en-1-yl)amino}-8-{[(1s)-1-(3-fluorophenyl)ethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222701 (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:BDBM222701 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222701 Open - 10.7270/Q2RF5X1F
PubChem CID90325107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(c1nc(C(=O)O)nc2nc(N[C@@H](C)c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)[C@H](C)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010281/BDB010281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010281/BDB010281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010281/BDB010281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010281/BDB010281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010281/BDB010281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222701 IC50 22 nM High DOI: 10.7270/Q2RF5X1F 1