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BDBM220107

E3L010036
Internal ID: BDB010036
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010036/BDB010036.sdf
Basic Properties
Compound ID
E3L010036
Internal ID
BDB010036
Molecular formula
C29H30F3N5O3
Molecular weight
553.585000
Exact mass
553.230074
XLogP
6.5662
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 207.00000000 nM
1 activity record(s) imported
InChIKey
OIHBGIATOOEKBM-QGZVFWFLSA-N
SMILES
CCOc1cc(C(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21
Aliases
BDBM220107 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[2-ethoxy-4-(trifluoromethyl)benzyl]-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM220107 (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:BDBM220107 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220107 Open - 10.7270/Q2RF5X1F
PubChem CID118558766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010036/BDB010036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010036/BDB010036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010036/BDB010036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010036/BDB010036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010036/BDB010036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220107 IC50 207 nM Moderate DOI: 10.7270/Q2RF5X1F 1