< Back to small molecule database

BDBM43408

E3L002201
Internal ID: BDB002201
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002201/BDB002201.sdf
Basic Properties
Compound ID
E3L002201
Internal ID
BDB002201
Molecular formula
C14H18N2O3S
Molecular weight
294.376000
Exact mass
294.103813
XLogP
1.8433
TPSA
81.4200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 7260.00000000 nM
1 activity record(s) imported
InChIKey
LCHVRVJNBNSFHV-UHFFFAOYSA-N
SMILES
NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2
Aliases
BDBM43408 (preferred) N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide (source_name) BDBM43408 (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:BDBM43408 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43408 Open - 10.7270/Q21J984Z
PubChem CID2789559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002201/BDB002201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002201/BDB002201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002201/BDB002201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002201/BDB002201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002201/BDB002201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43408 EC50 7260 nM Low DOI: 10.7270/Q21J984Z 1