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BDBM220273

E3L010093
Internal ID: BDB010093
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010093/BDB010093.sdf
Basic Properties
Compound ID
E3L010093
Internal ID
BDB010093
Molecular formula
C33H31F3N6O2
Molecular weight
600.645000
Exact mass
600.246059
XLogP
7.7303
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
FINLGEULGOVMAL-AREMUKBSSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](c4ccccc4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM220273 (preferred) 6-{[(s)-Cyclobutyl(phenyl) methhyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220273 (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:BDBM220273 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220273 Open - 10.7270/Q2RF5X1F
PubChem CID90317990 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](c4ccccc4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010093/BDB010093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010093/BDB010093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010093/BDB010093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010093/BDB010093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010093/BDB010093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220273 IC50 49 nM High DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220273 IC50 41 nM High DOI: 10.7270/Q2RF5X1F 1