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BDBM43452

E3L002245
Internal ID: BDB002245
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002245/BDB002245.sdf
Basic Properties
Compound ID
E3L002245
Internal ID
BDB002245
Molecular formula
C25H31N3O5
Molecular weight
453.539000
Exact mass
453.226371
XLogP
2.3969
TPSA
71.5500
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 2940.00000000 nM
1 activity record(s) imported
InChIKey
SBKJWGWXFWYUEX-UHFFFAOYSA-N
SMILES
COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
Aliases
BDBM43452 (preferred) 6,7-Dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (source_name) BDBM43452 (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:BDBM43452 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43452 Open - 10.7270/Q21J984Z
PubChem CID4220985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002245/BDB002245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002245/BDB002245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002245/BDB002245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002245/BDB002245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002245/BDB002245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43452 EC50 2940 nM Low DOI: 10.7270/Q21J984Z 1