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BDBM43449

E3L002242
Internal ID: BDB002242
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002242/BDB002242.sdf
Basic Properties
Compound ID
E3L002242
Internal ID
BDB002242
Molecular formula
C16H17NO4
Molecular weight
287.315000
Exact mass
287.115758
XLogP
2.4953
TPSA
51.9100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 11060.00000000 nM
1 activity record(s) imported
InChIKey
CECGSVVPTWTPAP-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2
Aliases
BDBM43449 (preferred) (6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(furan-2-yl)methanone (source_name) BDBM43449 (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:BDBM43449 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43449 Open - 10.7270/Q21J984Z
PubChem CID751492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002242/BDB002242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002242/BDB002242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002242/BDB002242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002242/BDB002242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002242/BDB002242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43449 EC50 11060 nM Low DOI: 10.7270/Q21J984Z 1