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BDBM215013

E3L009540
Internal ID: BDB009540
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009540/BDB009540.sdf
Basic Properties
Compound ID
E3L009540
Internal ID
BDB009540
Molecular formula
C26H24F3N5O2
Molecular weight
495.505000
Exact mass
495.188210
XLogP
5.7774
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
RAJOACLFGRXNQW-OAHLLOKOSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM215013 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(3-methyl-phenyl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM215013 (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:BDBM215013 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215013 Open - 10.7270/Q2RF5X1F
PubChem CID90325357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009540/BDB009540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009540/BDB009540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009540/BDB009540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009540/BDB009540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009540/BDB009540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215013 IC50 28 nM High DOI: 10.7270/Q2RF5X1F 1