< Back to small molecule database

BDBM161740

E3L007181
Internal ID: BDB007181
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007181/BDB007181.sdf
Basic Properties
Compound ID
E3L007181
Internal ID
BDB007181
Molecular formula
C29H31ClN2O5
Molecular weight
523.029000
Exact mass
522.192150
XLogP
4.7469
TPSA
60.4700
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 10288.00000000 nM
1 activity record(s) imported
InChIKey
AKPFFHYQTZCFGK-UHFFFAOYSA-N
SMILES
COc1ccc(N2C(=O)Cc3cc(OCCN4CCOCC4)c(OC)cc3C2c2ccc(Cl)cc2)cc1
Aliases
BDBM161740 (preferred) 1-(4-Chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one (source_name) BDBM161740 (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:BDBM161740 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161740 Open - 10.7270/Q2DV1HMM
PubChem CID53261670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)Cc3cc(OCCN4CCOCC4)c(OC)cc3C2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007181/BDB007181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007181/BDB007181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007181/BDB007181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007181/BDB007181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007181/BDB007181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161740 IC50 10288 nM Low DOI: 10.7270/Q2DV1HMM 1