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BDBM161744

E3L007182
Internal ID: BDB007182
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007182/BDB007182.sdf
Basic Properties
Compound ID
E3L007182
Internal ID
BDB007182
Molecular formula
C25H25ClN2O4
Molecular weight
452.938000
Exact mass
452.150285
XLogP
4.3734
TPSA
74.0200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25290.00000000 nM
1 activity record(s) imported
InChIKey
SPROQMZYTFZBOG-UHFFFAOYSA-N
SMILES
COc1ccc(N2C(=O)Cc3cc(OCCN)c(OC)cc3C2c2ccc(Cl)cc2)cc1
Aliases
BDBM161744 (preferred) 6-(2-Aminoethoxy)-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (source_name) BDBM161744 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161744 Open - 10.7270/Q2DV1HMM
PubChem CID58437931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)Cc3cc(OCCN)c(OC)cc3C2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007182/BDB007182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007182/BDB007182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007182/BDB007182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007182/BDB007182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007182/BDB007182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161744 IC50 25290 nM Low DOI: 10.7270/Q2DV1HMM 1