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BDBM161703

E3L007175
Internal ID: BDB007175
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007175/BDB007175.sdf
Basic Properties
Compound ID
E3L007175
Internal ID
BDB007175
Molecular formula
C33H39ClN2O5
Molecular weight
579.137000
Exact mass
578.254750
XLogP
6.2256
TPSA
60.4700
HBA / HBD
6 / 0
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 884.00000000 nM
2 activity record(s) imported
InChIKey
KBSIRPIXPFGKMT-UHFFFAOYSA-N
SMILES
CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN1CCOCC1)C(=O)C2
Aliases
BDBM161703 (preferred) 1-(4-Chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one (source_name) BDBM161703 (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:BDBM161703 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161703 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161703 Open - 10.7270/Q2DV1HMM
PubChem CID58437764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN1CCOCC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007175/BDB007175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007175/BDB007175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007175/BDB007175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007175/BDB007175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007175/BDB007175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161703 IC50 884 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161703 IC50 60640 nM Low DOI: 10.7270/Q2DV1HMM 1