< Back to small molecule database

BDBM218290

E3L009982
Internal ID: BDB009982
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009982/BDB009982.sdf
Basic Properties
Compound ID
E3L009982
Internal ID
BDB009982
Molecular formula
C29H30F3N5O3
Molecular weight
553.585000
Exact mass
553.230074
XLogP
6.4301
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MBDRBVWHXZSRLZ-MRXNPFEDSA-N
SMILES
CCc1ccc(OC)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM218290 (preferred) 6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-(2-ethyl-5-methoxy-phenyl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218290 (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:BDBM218290 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218290 Open - 10.7270/Q2RF5X1F
PubChem CID90325360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009982/BDB009982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009982/BDB009982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009982/BDB009982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009982/BDB009982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009982/BDB009982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218290 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1