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BDBM213881

E3L008824
Internal ID: BDB008824
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008824/BDB008824.sdf
Basic Properties
Compound ID
E3L008824
Internal ID
BDB008824
Molecular formula
C28H28F3N5O3
Molecular weight
539.558000
Exact mass
539.214424
XLogP
6.1761
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
MJRUKTGOFVRNBW-MRXNPFEDSA-N
SMILES
COc1cc(C)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM213881 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(3-methoxy-5-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213881 (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:BDBM213881 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213881 Open - 10.7270/Q2RF5X1F
PubChem CID90318214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)cc(-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/BDB008824/BDB008824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008824/BDB008824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008824/BDB008824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008824/BDB008824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008824/BDB008824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213881 IC50 54 nM High DOI: 10.7270/Q2RF5X1F 1