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BDBM223765

E3L010456
Internal ID: BDB010456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010456/BDB010456.sdf
Basic Properties
Compound ID
E3L010456
Internal ID
BDB010456
Molecular formula
C27H27F3N6O
Molecular weight
508.548000
Exact mass
508.219844
XLogP
5.5682
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1415.00000000 nM
2 activity record(s) imported
InChIKey
BOSNYGLXXFHKTO-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223765 (preferred) 6-{[(1r)-1-Cyclopropylethyl]amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxamide (source_name) BDBM223765 (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:BDBM223765 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223765 Open - 10.7270/Q2RF5X1F
PubChem CID90325099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010456/BDB010456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010456/BDB010456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010456/BDB010456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010456/BDB010456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010456/BDB010456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223765 IC50 1415 nM Low DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223765 IC50 2043 nM Low DOI: 10.7270/Q2RF5X1F 1