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BDBM222372

E3L010250
Internal ID: BDB010250
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010250/BDB010250.sdf
Basic Properties
Compound ID
E3L010250
Internal ID
BDB010250
Molecular formula
C29H37F3N6O2
Molecular weight
558.649000
Exact mass
558.293009
XLogP
6.5176
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
CBZYGMNGQJBIED-QNSVNVJESA-N
SMILES
CC(c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)N(C)C1CCCCC1
Aliases
BDBM222372 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-{1-[cyclohexyl(methyl)amino] ethyl}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222372 (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:BDBM222372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222372 Open - 10.7270/Q2RF5X1F
PubChem CID90318662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)N(C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010250/BDB010250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010250/BDB010250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010250/BDB010250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010250/BDB010250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010250/BDB010250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222372 IC50 22 nM High DOI: 10.7270/Q2RF5X1F 1