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BDBM221463

E3L010117
Internal ID: BDB010117
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010117/BDB010117.sdf
Basic Properties
Compound ID
E3L010117
Internal ID
BDB010117
Molecular formula
C29H30F3N5O4
Molecular weight
569.584000
Exact mass
569.224989
XLogP
4.8909
TPSA
133.3900
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
HIUXYTNJMDAACU-FOIFJWKZSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CC(O)CO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221463 (preferred) 6-{[(1r)-1-Cyclobutyl-3,4-dihydroxybutyl]amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221463 (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:BDBM221463 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221463 Open - 10.7270/Q2RF5X1F
PubChem CID90318531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CC(O)CO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010117/BDB010117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010117/BDB010117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010117/BDB010117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010117/BDB010117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010117/BDB010117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221463 IC50 26 nM High DOI: 10.7270/Q2RF5X1F 1