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BDBM221454

E3L010108
Internal ID: BDB010108
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010108/BDB010108.sdf
Basic Properties
Compound ID
E3L010108
Internal ID
BDB010108
Molecular formula
C28H30F3N5O
Molecular weight
509.576000
Exact mass
509.240245
XLogP
6.2219
TPSA
75.8600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3241.00000000 nM
1 activity record(s) imported
InChIKey
UDBOTJMBRARKPX-HSZRJFAPSA-N
SMILES
Cc1cccc(-c2nc3ncnc(N[C@H](CCCO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221454 (preferred) (4R)-4-cyclobutyl-4-({8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7H-purin-6-yl}amino)butan-1-ol (source_name) BDBM221454 (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:BDBM221454 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221454 Open - 10.7270/Q2RF5X1F
PubChem CID90317872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3ncnc(N[C@H](CCCO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010108/BDB010108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010108/BDB010108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010108/BDB010108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010108/BDB010108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010108/BDB010108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221454 IC50 3241 nM Low DOI: 10.7270/Q2RF5X1F 1