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BDBM218201

E3L009967
Internal ID: BDB009967
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009967/BDB009967.sdf
Basic Properties
Compound ID
E3L009967
Internal ID
BDB009967
Molecular formula
C26H23F4N5O2
Molecular weight
513.495000
Exact mass
513.178788
XLogP
5.9165
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
NQUUGRDCMBGMED-CQSZACIVSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1F
Aliases
BDBM218201 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(2-fluoro-3-methylphenyl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218201 (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:BDBM218201 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218201 Open - 10.7270/Q2RF5X1F
PubChem CID90325545 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)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009967/BDB009967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009967/BDB009967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009967/BDB009967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009967/BDB009967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009967/BDB009967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218201 IC50 182 nM Moderate DOI: 10.7270/Q2RF5X1F 1