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BDBM223764

E3L010455
Internal ID: BDB010455
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010455/BDB010455.sdf
Basic Properties
Compound ID
E3L010455
Internal ID
BDB010455
Molecular formula
C26H24F3N9
Molecular weight
519.535000
Exact mass
519.210676
XLogP
5.2593
TPSA
110.0900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
ZEANAHQYKPPMMX-OAHLLOKOSA-N
SMILES
Cc1cccc(-c2nc3nc(-c4nnn[nH]4)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223764 (preferred) n-[(1r)-1-Cyclopropylethyl]-8-(3-methylphenyl)-2-(1h-tetrazol-5-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purin-6-amine (source_name) BDBM223764 (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:BDBM223764 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223764 Open - 10.7270/Q2RF5X1F
PubChem CID90325572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(-c4nnn[nH]4)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/BDB010455/BDB010455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010455/BDB010455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010455/BDB010455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010455/BDB010455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010455/BDB010455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223764 IC50 53 nM High DOI: 10.7270/Q2RF5X1F 1