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BDBM214692

E3L009534
Internal ID: BDB009534
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009534/BDB009534.sdf
Basic Properties
Compound ID
E3L009534
Internal ID
BDB009534
Molecular formula
C30H30F3N5O2
Molecular weight
549.597000
Exact mass
549.235160
XLogP
7.0449
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 151.00000000 nM
1 activity record(s) imported
InChIKey
IAZJJDHQIWDMRO-QGZVFWFLSA-N
SMILES
Cc1cc(C2CC2)ccc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM214692 (preferred) (r)-6-((1-Cyclobutylethyl) amino)-8-(4-cyclopropyl-2-methylphenyl)-7-(4-(trifluoro-methyl)benzyl)-7h-purine-2-carboxylic acid (source_name) BDBM214692 (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:BDBM214692 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214692 Open - 10.7270/Q2RF5X1F
PubChem CID90325008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2CC2)ccc1-c1nc2nc(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/BDB009534/BDB009534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009534/BDB009534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009534/BDB009534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009534/BDB009534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009534/BDB009534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM214692 IC50 151 nM Moderate DOI: 10.7270/Q2RF5X1F 1