< Back to small molecule database

BDBM135930

E3L005962
Internal ID: BDB005962
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005962/BDB005962.sdf
Basic Properties
Compound ID
E3L005962
Internal ID
BDB005962
Molecular formula
C30H39ClN2O5
Molecular weight
543.104000
Exact mass
542.254750
XLogP
5.1520
TPSA
79.3100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 720.00000000 nM
2 activity record(s) imported
InChIKey
TXQHPLXXTHRHRP-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(CCCO)C(C)=O)CC1)C(=O)C2
Aliases
BDBM135930 (preferred) N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-N-(3-hydroxypropyl)acetamide (source_name) BDBM135930 (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:BDBM135930 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135930 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135930 Open - 10.7270/Q2RF5SR6
PubChem CID71145855 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(N(CCCO)C(C)=O)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005962/BDB005962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005962/BDB005962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005962/BDB005962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005962/BDB005962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005962/BDB005962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135930 IC50 720 nM Moderate DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135930 IC50 85100 nM Low DOI: 10.7270/Q2RF5SR6 1