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BDBM135931

E3L005963
Internal ID: BDB005963
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005963/BDB005963.sdf
Basic Properties
Compound ID
E3L005963
Internal ID
BDB005963
Molecular formula
C27H32ClNO4
Molecular weight
470.009000
Exact mass
469.201986
XLogP
5.7577
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 993.00000000 nM
2 activity record(s) imported
InChIKey
JSYUFMRMPYXXDZ-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(C)=O)CC1)C(=O)C2
Aliases
BDBM135931 (preferred) 2-(4-Acetyl-cyclohexyl)-1-(4-chloro-phenyl)-7-isopropoxy-6-methoxy-1,4-dihydro-2H-isoquinolin-3-one (source_name) BDBM135931 (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:BDBM135931 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135931 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135931 Open - 10.7270/Q2RF5SR6
PubChem CID71145828 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(C1CCC(C(C)=O)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005963/BDB005963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005963/BDB005963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005963/BDB005963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005963/BDB005963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005963/BDB005963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135931 IC50 993 nM Moderate DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135931 IC50 76100 nM Low DOI: 10.7270/Q2RF5SR6 1