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BDBM35083

E3L001917
Internal ID: BDB001917
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001917/BDB001917.sdf
Basic Properties
Compound ID
E3L001917
Internal ID
BDB001917
Molecular formula
C56H89BrFN9O9
Molecular weight
1131.284000
Exact mass
1129.595066
XLogP
8.3312
TPSA
269.8300
HBA / HBD
8 / 8
Rotatable bonds
38
Heavy atoms / rings
76 / 3
Activity summary
IC50 unknown 5900.00000000 nM
2 activity record(s) imported
InChIKey
HGWRCUJWOGQOJP-HYGNTPKVSA-N
SMILES
CC(C)CCC(=O)N[C@@H](CCCC(=O)O)CN(C(=O)NCCCC1CCCCC1)[C@@H](CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)[C@@H](CCCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(F)cc1
Aliases
BDBM35083 (preferred) BDBM35083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35083 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35083 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35083 Open - 10.1016/j.bmc.2009.10.032 PMID: 19880322
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(=O)N[C@@H](CCCC(=O)O)CN(C(=O)NCCCC1CCCCC1)[C@@H](CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)[C@@H](CCCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001917/BDB001917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001917/BDB001917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001917/BDB001917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001917/BDB001917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001917/BDB001917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35083 IC50 5900 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35083 IC50 41000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1