< Back to small molecule database

BDBM50519655

E3L058937
Internal ID: BDB058937
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058937/BDB058937.sdf
Basic Properties
Compound ID
E3L058937
Internal ID
BDB058937
Molecular formula
C110H144N22O28
Molecular weight
2222.488000
Exact mass
2221.052042
XLogP
-2.5999
TPSA
763.3500
HBA / HBD
29 / 24
Rotatable bonds
64
Heavy atoms / rings
160 / 9
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
VHDZAGRGAFLYHR-JNHXEXSRSA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(N)=O)[C@@H](C)O)[C@@H](C)O
Aliases
BDBM50519655 (preferred) BDBM50519655 (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:BDBM50519655 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519655 Open - 10.1021/acs.jmedchem.9b00456 PMID: 31657556
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](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(N)=O)[C@@H](C)O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058937/BDB058937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058937/BDB058937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058937/BDB058937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058937/BDB058937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058937/BDB058937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50519655 Kd 12 nM High DOI: 10.1021/acs.jmedchem.9b00456
PMID: 31657556 		1