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BDBM50436446

E3L056089
Internal ID: BDB056089
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056089/BDB056089.sdf
Basic Properties
Compound ID
E3L056089
Internal ID
BDB056089
Molecular formula
C46H61N7O10S
Molecular weight
904.100000
Exact mass
903.420062
XLogP
4.1653
TPSA
246.1200
HBA / HBD
11 / 6
Rotatable bonds
21
Heavy atoms / rings
64 / 4
Activity summary
IC50 unknown 8510.00000000 nM
1 activity record(s) imported
InChIKey
UBQPYCBMEQUNOK-UNOODAFMSA-N
SMILES
COc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@@H](Cc2cn(S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)NN)C(C)C)cc1
Aliases
BDBM50436446 (preferred) BDBM50436446 (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:BDBM50436446 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436446 Open - 10.1016/j.bmcl.2013.04.094 PMID: 23726030
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@@H](Cc2cn(S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)NN)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056089/BDB056089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056089/BDB056089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056089/BDB056089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056089/BDB056089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056089/BDB056089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436446 IC50 8510 nM Low DOI: 10.1016/j.bmcl.2013.04.094
PMID: 23726030 		1