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BDBM50001928

E3L043120
Internal ID: BDB043120
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043120/BDB043120.sdf
Basic Properties
Compound ID
E3L043120
Internal ID
BDB043120
Molecular formula
C32H30F6N4O4
Molecular weight
648.604000
Exact mass
648.217125
XLogP
5.5288
TPSA
75.2100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
GOMYHFSPYIOHQU-OHKIHNLFSA-N
SMILES
COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@@H]3C[C@@H]3N(C(=O)c3cnccc3C(F)(F)F)C2)CC1
Aliases
BDBM50001928 (preferred) BDBM50001928 (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:BDBM50001928 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001928 Open - 10.1016/j.bmcl.2014.02.055 PMID: 24656661
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@@H]3C[C@@H]3N(C(=O)c3cnccc3C(F)(F)F)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043120/BDB043120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043120/BDB043120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043120/BDB043120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043120/BDB043120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043120/BDB043120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001928 IC50 5600 nM Low DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1