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BDBM161752

E3L007185
Internal ID: BDB007185
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007185/BDB007185.sdf
Basic Properties
Compound ID
E3L007185
Internal ID
BDB007185
Molecular formula
C26H26ClNO4
Molecular weight
451.950000
Exact mass
451.155036
XLogP
5.8247
TPSA
48.0000
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 424.00000000 nM
2 activity record(s) imported
InChIKey
NOYJBYLOPGFUMF-UHFFFAOYSA-N
SMILES
CCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161752 (preferred) 1-(4-Chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM161752 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161752 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161752 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161752 Open - 10.7270/Q2DV1HMM
PubChem CID58437639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007185/BDB007185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007185/BDB007185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007185/BDB007185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007185/BDB007185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007185/BDB007185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161752 IC50 424 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161752 IC50 41700 nM Low DOI: 10.7270/Q2DV1HMM 1