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BDBM212799

E3L008687
Internal ID: BDB008687
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008687/BDB008687.sdf
Basic Properties
Compound ID
E3L008687
Internal ID
BDB008687
Molecular formula
C28H28F3N5O3
Molecular weight
539.558000
Exact mass
539.214424
XLogP
6.1271
TPSA
113.1600
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
IYNWOLBRAUHZSQ-OAHLLOKOSA-N
SMILES
CCc1ccc(O)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM212799 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(5-ethyl-2-hydroxyphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212799 (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:BDBM212799 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212799 Open - 10.7270/Q2RF5X1F
PubChem CID136295584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008687/BDB008687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008687/BDB008687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008687/BDB008687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008687/BDB008687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008687/BDB008687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212799 IC50 46 nM High DOI: 10.7270/Q2RF5X1F 1