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BDBM35079

E3L001914
Internal ID: BDB001914
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001914/BDB001914.sdf
Basic Properties
Compound ID
E3L001914
Internal ID
BDB001914
Molecular formula
C55H88BrN9O9
Molecular weight
1099.267000
Exact mass
1097.588837
XLogP
7.7203
TPSA
269.8300
HBA / HBD
8 / 8
Rotatable bonds
36
Heavy atoms / rings
74 / 3
Activity summary
IC50 unknown 2300.00000000 nM
2 activity record(s) imported
InChIKey
AIEANSDAMZZZRZ-UHFFFAOYSA-N
SMILES
Cc1ccc(CCNC(=O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(=O)CCC(C)C)C(=O)NCCCC2CCCCC2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(Br)cc2)cc1
Aliases
BDBM35079 (preferred) BDBM35079 (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:BDBM35079 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35079 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35079 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 Cc1ccc(CCNC(=O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(=O)CCC(C)C)C(=O)NCCCC2CCCCC2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001914/BDB001914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001914/BDB001914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001914/BDB001914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001914/BDB001914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001914/BDB001914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35079 IC50 2300 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35079 IC50 3200 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1