< Back to small molecule database

BDBM35058

E3L001893
Internal ID: BDB001893
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001893/BDB001893.sdf
Basic Properties
Compound ID
E3L001893
Internal ID
BDB001893
Molecular formula
C46H73BrN10O9
Molecular weight
990.055000
Exact mass
988.474536
XLogP
4.6035
TPSA
295.8500
HBA / HBD
8 / 9
Rotatable bonds
33
Heavy atoms / rings
66 / 2
Activity summary
IC50 unknown 18000.00000000 nM
2 activity record(s) imported
InChIKey
CAZKNLQOWMIASN-UHFFFAOYSA-N
SMILES
CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1
Aliases
BDBM35058 (preferred) BDBM35058 (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:BDBM35058 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35058 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35058 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)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001893/BDB001893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001893/BDB001893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001893/BDB001893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001893/BDB001893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001893/BDB001893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35058 IC50 18000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35058 IC50 96000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1