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BDBM161745

E3L007183
Internal ID: BDB007183
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007183/BDB007183.sdf
Basic Properties
Compound ID
E3L007183
Internal ID
BDB007183
Molecular formula
C28H30ClNO4
Molecular weight
480.004000
Exact mass
479.186336
XLogP
6.6033
TPSA
48.0000
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 246.00000000 nM
2 activity record(s) imported
InChIKey
LFLACZRNZALIIF-KUFXBUICSA-N
SMILES
CCOc1cc2c(cc1O[C@H](C)CC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2
Aliases
BDBM161745 (preferred) 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-ethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (source_name) BDBM161745 (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:BDBM161745 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161745 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161745 Open - 10.7270/Q2DV1HMM
PubChem CID58438009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(cc1O[C@H](C)CC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007183/BDB007183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007183/BDB007183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007183/BDB007183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007183/BDB007183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007183/BDB007183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161745 IC50 246 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161745 IC50 51150 nM Low DOI: 10.7270/Q2DV1HMM 1