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Boc-Arg-Trp-Phe-NHBn

E3L052689
Internal ID: BDB052689
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB052689/BDB052689.sdf
Basic Properties
Compound ID
E3L052689
Internal ID
BDB052689
Molecular formula
C38H48N8O5
Molecular weight
696.853000
Exact mass
696.374767
XLogP
3.1860
TPSA
205.8200
HBA / HBD
6 / 7
Rotatable bonds
16
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 307000.00000000 nM
1 activity record(s) imported
InChIKey
XJZMBVBZYACDLE-CPCREDONSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
Aliases
BDBM50327209 (preferred) Boc-Arg-Trp-Phe-NHBn (source_name) BDBM50327209 (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:BDBM50327209 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327209 Open - 10.1016/j.bmc.2010.06.053 PMID: 20638853
PubChem CID52949945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052689/BDB052689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052689/BDB052689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052689/BDB052689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052689/BDB052689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052689/BDB052689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50327209 IC50 307000 nM Low DOI: 10.1016/j.bmc.2010.06.053
PMID: 20638853 		1