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BDBM50432651

E3L055884
Internal ID: BDB055884
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055884/BDB055884.sdf
Basic Properties
Compound ID
E3L055884
Internal ID
BDB055884
Molecular formula
C26H20Br2N4O2
Molecular weight
580.280000
Exact mass
577.995300
XLogP
6.3959
TPSA
52.4100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
CBAILBZVEPFBDC-UKILVPOCSA-N
SMILES
COc1cccc2c1C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2
Aliases
BDBM50432651 (preferred) (9R,11S)-9,11-bis(4-bromophenyl)-3-methoxy-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (source_name) BDBM50432651 (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:BDBM50432651 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432651 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID44549764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055884/BDB055884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055884/BDB055884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055884/BDB055884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055884/BDB055884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055884/BDB055884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432651 IC50 70 nM High DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432651 IC50 960 nM Moderate DOI: 10.1021/jm400293z
PMID: 23597064 		1