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H-Phe-Ser-Asp-Leu-Trp-Lys-Leu-Leu-OH

E3L059975
Internal ID: BDB059975
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB059975/BDB059975.sdf
Basic Properties
Compound ID
E3L059975
Internal ID
BDB059975
Molecular formula
C51H76N10O12
Molecular weight
1021.227000
Exact mass
1020.564418
XLogP
0.4929
TPSA
366.3600
HBA / HBD
12 / 13
Rotatable bonds
32
Heavy atoms / rings
73 / 3
Activity summary
Kd unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
WDVKXCISQWPUKB-IGHJTHJISA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
Aliases
BDBM50540843 (preferred) H-Phe-Ser-Asp-Leu-Trp-Lys-Leu-Leu-OH (source_name) BDBM50540843 (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:BDBM50540843 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540843 Open - 10.1021/acsmedchemlett.9b00620 PMID: 32435424
PubChem CID156010582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059975/BDB059975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059975/BDB059975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059975/BDB059975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059975/BDB059975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059975/BDB059975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50540843 Kd 800 nM Moderate DOI: 10.1021/acsmedchemlett.9b00620
PMID: 32435424 		1