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BDBM43389

E3L002182
Internal ID: BDB002182
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002182/BDB002182.sdf
Basic Properties
Compound ID
E3L002182
Internal ID
BDB002182
Molecular formula
C17H24N2O2S
Molecular weight
320.458000
Exact mass
320.155849
XLogP
3.2753
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 4340.00000000 nM
1 activity record(s) imported
InChIKey
IZMZHEQODRDPGW-UHFFFAOYSA-N
SMILES
CCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1
Aliases
BDBM43389 (preferred) Ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate (source_name) BDBM43389 (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:BDBM43389 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43389 Open - 10.7270/Q21J984Z
PubChem CID891954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002182/BDB002182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002182/BDB002182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002182/BDB002182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002182/BDB002182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002182/BDB002182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43389 EC50 4340 nM Low DOI: 10.7270/Q21J984Z 1