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BDBM43356

E3L002149
Internal ID: BDB002149
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002149/BDB002149.sdf
Basic Properties
Compound ID
E3L002149
Internal ID
BDB002149
Molecular formula
C17H26N2O4S
Molecular weight
354.472000
Exact mass
354.161328
XLogP
2.0730
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 137919000.00000000 nM
1 activity record(s) imported
InChIKey
FCVJXOUNTRJNCI-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1
Aliases
BDBM43356 (preferred) N-cyclohexyl-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (source_name) BDBM43356 (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:BDBM43356 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43356 Open - 10.7270/Q21J984Z
PubChem CID2237015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002149/BDB002149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002149/BDB002149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002149/BDB002149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002149/BDB002149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002149/BDB002149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43356 EC50 137919000 nM Low DOI: 10.7270/Q21J984Z 1