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BDBM221833

E3L010218
Internal ID: BDB010218
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010218/BDB010218.sdf
Basic Properties
Compound ID
E3L010218
Internal ID
BDB010218
Molecular formula
C30H38F3N9O2
Molecular weight
613.689000
Exact mass
613.310056
XLogP
5.0053
TPSA
121.0000
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
FNGYBHFRWPTYRS-MUMRKEEXSA-N
SMILES
CC(CN1CCCC1)CN(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221833 (preferred) BDBM221833 (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:BDBM221833 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221833 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN1CCCC1)CN(C)c1nc2nc(-c3noc(=O)[nH]3)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/BDB010218/BDB010218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010218/BDB010218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010218/BDB010218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010218/BDB010218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010218/BDB010218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221833 IC50 63 nM High DOI: 10.7270/Q2RF5X1F 1