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BDBM50403367

E3L055194
Internal ID: BDB055194
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055194/BDB055194.sdf
Basic Properties
Compound ID
E3L055194
Internal ID
BDB055194
Molecular formula
C98H149N21O29
Molecular weight
2085.388000
Exact mass
2084.083008
XLogP
-3.0736
TPSA
826.3400
HBA / HBD
26 / 27
Rotatable bonds
50
Heavy atoms / rings
148 / 4
Activity summary
Kd unknown 25.00000000 nM
3 activity record(s) imported
InChIKey
SOTXVDFJHYKWOG-NJUAEABQSA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
Aliases
BDBM50403367 (preferred) BDBM50403367 (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:BDBM50403367 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403367 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403367 Open - 10.7270/Q2DV1Q2X PMID: 34286973
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055194/BDB055194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055194/BDB055194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055194/BDB055194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055194/BDB055194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055194/BDB055194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403367 Kd 149 nM Moderate DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403367 Kd 25 nM High DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403367 Kd 43 nM High DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1