< Back to small molecule database

BDBM223770

E3L010460
Internal ID: BDB010460
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010460/BDB010460.sdf
Basic Properties
Compound ID
E3L010460
Internal ID
BDB010460
Molecular formula
C29H32F3N7O2
Molecular weight
567.616000
Exact mass
567.256958
XLogP
5.9705
TPSA
106.8500
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
JIXONLGOLPIQBO-QGZVFWFLSA-N
SMILES
CONC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM223770 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-n-methoxy-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxamide (source_name) BDBM223770 (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:BDBM223770 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223770 Open - 10.7270/Q2RF5X1F
PubChem CID90325102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010460/BDB010460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010460/BDB010460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010460/BDB010460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010460/BDB010460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010460/BDB010460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223770 IC50 42 nM High DOI: 10.7270/Q2RF5X1F 1