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BDBM35085

E3L001918
Internal ID: BDB001918
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001918/BDB001918.sdf
Basic Properties
Compound ID
E3L001918
Internal ID
BDB001918
Molecular formula
C57H94BrFN6O6
Molecular weight
1058.317000
Exact mass
1056.640225
XLogP
10.7628
TPSA
182.5300
HBA / HBD
8 / 5
Rotatable bonds
42
Heavy atoms / rings
71 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
ZTCITBUWKSYRAF-UHFFFAOYSA-N
SMILES
CC(C)CCC(=O)NC(CCC(=O)O)CN(CCCCCC1CCCCC1)C(CCCCN)CN(CCCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCCCCc1ccc(F)cc1)CCC(N)=O
Aliases
BDBM35085 (preferred) BDBM35085 (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:BDBM35085 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35085 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35085 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)NC(CCC(=O)O)CN(CCCCCC1CCCCC1)C(CCCCN)CN(CCCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCCCCc1ccc(F)cc1)CCC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001918/BDB001918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001918/BDB001918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001918/BDB001918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001918/BDB001918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001918/BDB001918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35085 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35085 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1