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BDBM162234

E3L007274
Internal ID: BDB007274
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007274/BDB007274.sdf
Basic Properties
Compound ID
E3L007274
Internal ID
BDB007274
Molecular formula
C33H36ClN3O5
Molecular weight
590.120000
Exact mass
589.234349
XLogP
5.5662
TPSA
79.3900
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
NWEHVDGEHGVRRN-VTLMBFNKSA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)=O)CC3=O)cc1)C(=O)C2
Aliases
BDBM162234 (preferred) (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM162234 (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:BDBM162234 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162234 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162234 Open - 10.7270/Q2DV1HMM
PubChem CID58437790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)=O)CC3=O)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007274/BDB007274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007274/BDB007274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007274/BDB007274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007274/BDB007274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007274/BDB007274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162234 IC50 33 nM High DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162234 IC50 36500 nM Low DOI: 10.7270/Q2DV1HMM 1