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BDBM223698

E3L010406
Internal ID: BDB010406
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010406/BDB010406.sdf
Basic Properties
Compound ID
E3L010406
Internal ID
BDB010406
Molecular formula
C26H38N8O4S
Molecular weight
558.709000
Exact mass
558.273673
XLogP
3.2197
TPSA
151.9000
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 9.61600000 nM
1 activity record(s) imported
InChIKey
MWXFAYWWLMAQSE-PFMBNVRQSA-N
SMILES
CC1CS(=O)(=O)CCN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223698 (preferred) BDBM223698 (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:BDBM223698 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223698 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CS(=O)(=O)CCN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010406/BDB010406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010406/BDB010406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010406/BDB010406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010406/BDB010406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010406/BDB010406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223698 IC50 9.616 nM Very high DOI: 10.7270/Q2RF5X1F 1