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BDBM135917

E3L005949
Internal ID: BDB005949
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005949/BDB005949.sdf
Basic Properties
Compound ID
E3L005949
Internal ID
BDB005949
Molecular formula
C25H30ClNO3
Molecular weight
427.972000
Exact mass
427.191421
XLogP
5.9426
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 894.00000000 nM
2 activity record(s) imported
InChIKey
QNRITHZVFXAWCE-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCCCC1)C(=O)C2
Aliases
BDBM135917 (preferred) 1-(4-Chlorophenyl)-2-cyclohexyl-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135917 (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:BDBM135917 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135917 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135917 Open - 10.7270/Q2RF5SR6
PubChem CID71145630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCCCC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005949/BDB005949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005949/BDB005949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005949/BDB005949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005949/BDB005949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005949/BDB005949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135917 IC50 894 nM Moderate DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135917 IC50 44250 nM Low DOI: 10.7270/Q2RF5SR6 1