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BDBM35054

E3L001889
Internal ID: BDB001889
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001889/BDB001889.sdf
Basic Properties
Compound ID
E3L001889
Internal ID
BDB001889
Molecular formula
C44H69ClN10O9
Molecular weight
917.550000
Exact mass
916.493751
XLogP
3.7142
TPSA
295.8500
HBA / HBD
8 / 9
Rotatable bonds
31
Heavy atoms / rings
64 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RYHQCAGRJNFQLL-UHFFFAOYSA-N
SMILES
CC(C)CCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccccc1
Aliases
BDBM35054 (preferred) BDBM35054 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35054 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35054 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)CCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001889/BDB001889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001889/BDB001889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001889/BDB001889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001889/BDB001889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001889/BDB001889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35054 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1