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BDBM212808

E3L008691
Internal ID: BDB008691
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008691/BDB008691.sdf
Basic Properties
Compound ID
E3L008691
Internal ID
BDB008691
Molecular formula
C29H27F6N5O3
Molecular weight
607.555000
Exact mass
607.201809
XLogP
7.2766
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
KSELXUPVQOMYBT-OAHLLOKOSA-N
SMILES
CCOc1ccc(C(F)(F)F)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212808 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-ethoxy-5-(trifluoromethyl)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212808 (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:BDBM212808 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212808 Open - 10.7270/Q2RF5X1F
PubChem CID77847711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(F)(F)F)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/BDB008691/BDB008691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008691/BDB008691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008691/BDB008691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008691/BDB008691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008691/BDB008691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212808 IC50 20 nM High DOI: 10.7270/Q2RF5X1F 1