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BDBM162065

E3L007236
Internal ID: BDB007236
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007236/BDB007236.sdf
Basic Properties
Compound ID
E3L007236
Internal ID
BDB007236
Molecular formula
C29H46N2O7
Molecular weight
534.694000
Exact mass
534.330502
XLogP
4.2765
TPSA
98.8600
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 3200.00000000 nM
2 activity record(s) imported
InChIKey
PXEQLPNSWGPKSP-JQKKSWGYSA-N
SMILES
CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
Aliases
BDBM162065 (preferred) BDBM162065 (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:BDBM162065 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162065 Open - 10.7270/Q21834N0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007236/BDB007236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007236/BDB007236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007236/BDB007236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007236/BDB007236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007236/BDB007236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162065 IC50 3200 nM Low DOI: 10.7270/Q21834N0 2 source records