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BDBM218314

E3L009988
Internal ID: BDB009988
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009988/BDB009988.sdf
Basic Properties
Compound ID
E3L009988
Internal ID
BDB009988
Molecular formula
C27H28F3N7O2
Molecular weight
539.562000
Exact mass
539.225658
XLogP
5.7725
TPSA
118.7100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
RITMFXTXKZTBJF-OAHLLOKOSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1
Aliases
BDBM218314 (preferred) (r)-6-((1-Cyclobutylethyl) amino)-8-(4-isopropylpyrimidin-2-yl)-7-(4-(trifluoromethyl) benzyl)-7h-purine-2-carboxylic acid (source_name) BDBM218314 (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:BDBM218314 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218314 Open - 10.7270/Q2RF5X1F
PubChem CID90324963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009988/BDB009988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009988/BDB009988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009988/BDB009988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009988/BDB009988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009988/BDB009988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218314 IC50 22 nM High DOI: 10.7270/Q2RF5X1F 1