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BDBM35071

E3L001906
Internal ID: BDB001906
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001906/BDB001906.sdf
Basic Properties
Compound ID
E3L001906
Internal ID
BDB001906
Molecular formula
C49H76Br2N10O9
Molecular weight
1109.016000
Exact mass
1106.416348
XLogP
6.2903
TPSA
295.8500
HBA / HBD
8 / 9
Rotatable bonds
33
Heavy atoms / rings
70 / 3
Activity summary
IC50 unknown 6400.00000000 nM
2 activity record(s) imported
InChIKey
HNLKTYSAPFGWPW-UHFFFAOYSA-N
SMILES
NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC1CCCCC1
Aliases
BDBM35071 (preferred) BDBM35071 (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:BDBM35071 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35071 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35071 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 NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001906/BDB001906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001906/BDB001906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001906/BDB001906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001906/BDB001906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001906/BDB001906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35071 IC50 6400 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35071 IC50 6500 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1