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BDBM50287913

E3L051078
Internal ID: BDB051078
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051078/BDB051078.sdf
Basic Properties
Compound ID
E3L051078
Internal ID
BDB051078
Molecular formula
C98H153N27O25
Molecular weight
2109.466000
Exact mass
2108.153093
XLogP
-6.3365
TPSA
885.3800
HBA / HBD
26 / 29
Rotatable bonds
50
Heavy atoms / rings
150 / 4
Activity summary
Kd unknown 2.30000000 nM
2 activity record(s) imported
InChIKey
DFSDBFJUWANYES-SRCNDXSHSA-N
SMILES
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=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(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
Aliases
BDBM50287913 (preferred) BDBM50287913 (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:BDBM50287913 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287913 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287913 Open - 10.1021/acs.jmedchem.8b00004 PMID: 29775303
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=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(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051078/BDB051078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051078/BDB051078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051078/BDB051078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051078/BDB051078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051078/BDB051078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50287913 Kd 55 nM High DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50287913 Kd 2.3 nM Very high DOI: 10.1021/acs.jmedchem.8b00004
PMID: 29775303 		1