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BDBM135943

E3L005975
Internal ID: BDB005975
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005975/BDB005975.sdf
Basic Properties
Compound ID
E3L005975
Internal ID
BDB005975
Molecular formula
C34H39ClFNO4
Molecular weight
580.140000
Exact mass
579.255165
XLogP
7.6056
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 266.00000000 nM
2 activity record(s) imported
InChIKey
VQPLOUWRQXWRQX-UHFFFAOYSA-N
SMILES
CCC(O)(c1cccc(F)c1)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM135943 (preferred) 1-(4-Chlorophenyl)-2-[4-[1-(3-fluorophenyl)-1-hydroxypropyl]cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135943 (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:BDBM135943 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135943 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135943 Open - 10.7270/Q2RF5SR6
PubChem CID71145770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cccc(F)c1)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005975/BDB005975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005975/BDB005975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005975/BDB005975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005975/BDB005975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005975/BDB005975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135943 IC50 266 nM Moderate DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135943 IC50 63400 nM Low DOI: 10.7270/Q2RF5SR6 1