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BDBM50505631

E3L058230
Internal ID: BDB058230
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058230/BDB058230.sdf
Basic Properties
Compound ID
E3L058230
Internal ID
BDB058230
Molecular formula
C41H45N5O5
Molecular weight
687.841000
Exact mass
687.342070
XLogP
4.6252
TPSA
136.7100
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
51 / 8
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
CBIIRFKVIVUUEB-UWGISFBZSA-N
SMILES
O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
Aliases
BDBM50505631 (preferred) BDBM50505631 (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:BDBM50505631 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505631 Open - 10.1021/acs.jmedchem.9b00846 PMID: 31560543
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058230/BDB058230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058230/BDB058230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058230/BDB058230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058230/BDB058230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058230/BDB058230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50505631 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.9b00846
PMID: 31560543 		1