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BDBM135919

E3L005951
Internal ID: BDB005951
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005951/BDB005951.sdf
Basic Properties
Compound ID
E3L005951
Internal ID
BDB005951
Molecular formula
C29H37ClN2O4
Molecular weight
513.078000
Exact mass
512.244185
XLogP
5.7895
TPSA
59.0800
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 183.00000000 nM
1 activity record(s) imported
InChIKey
FKYCSPSQXGWOPR-UHFFFAOYSA-N
SMILES
CCN(C(C)=O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM135919 (preferred) N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-N-ethylacetamide (source_name) BDBM135919 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135919 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135919 Open - 10.7270/Q2RF5SR6
PubChem CID71145856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(C)=O)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/BDB005951/BDB005951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005951/BDB005951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005951/BDB005951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005951/BDB005951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005951/BDB005951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135919 IC50 183 nM Moderate DOI: 10.7270/Q2RF5SR6 1