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BDBM161961

E3L007222
Internal ID: BDB007222
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007222/BDB007222.sdf
Basic Properties
Compound ID
E3L007222
Internal ID
BDB007222
Molecular formula
C35H44ClN3O3
Molecular weight
590.208000
Exact mass
589.307120
XLogP
7.2916
TPSA
45.2500
HBA / HBD
5 / 0
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
GYPIVOQVWAXHTL-BKCPDIIESA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161961 (preferred) 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM161961 (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:BDBM161961 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161961 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161961 Open - 10.7270/Q2DV1HMM
PubChem CID58437663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007222/BDB007222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007222/BDB007222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007222/BDB007222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007222/BDB007222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007222/BDB007222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161961 IC50 15 nM High DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161961 IC50 16720 nM Low DOI: 10.7270/Q2DV1HMM 1