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BDBM135932

E3L005964
Internal ID: BDB005964
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005964/BDB005964.sdf
Basic Properties
Compound ID
E3L005964
Internal ID
BDB005964
Molecular formula
C28H36ClNO4
Molecular weight
486.052000
Exact mass
485.233286
XLogP
5.9396
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
SIHFKJRRMJZERL-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(C)(C)O)CC1)C(=O)C2
Aliases
BDBM135932 (preferred) 1-(4-Chloro-phenyl)-2-[4-(1-hydroxy-1-methyl-ethyl)-cyclohexyl]-7-isopropoxy-6-methoxy-1,4-dihydro-2H-isoquinolin-3-one (source_name) BDBM135932 (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:BDBM135932 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135932 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135932 Open - 10.7270/Q2RF5SR6
PubChem CID71145623 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)(C)O)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005964/BDB005964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005964/BDB005964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005964/BDB005964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005964/BDB005964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005964/BDB005964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135932 IC50 55 nM High DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135932 IC50 17800 nM Low DOI: 10.7270/Q2RF5SR6 1