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BDBM135928

E3L005960
Internal ID: BDB005960
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005960/BDB005960.sdf
Basic Properties
Compound ID
E3L005960
Internal ID
BDB005960
Molecular formula
C31H41ClN2O4
Molecular weight
541.132000
Exact mass
540.275485
XLogP
6.5697
TPSA
59.0800
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
AIOQOOTYOMVRRM-UHFFFAOYSA-N
SMILES
CCCCN(C(C)=O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM135928 (preferred) N-butyl-N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]acetamide (source_name) BDBM135928 (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:BDBM135928 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135928 Open - 10.7270/Q2RF5SR6
PubChem CID71145784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(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/BDB005960/BDB005960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005960/BDB005960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005960/BDB005960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005960/BDB005960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005960/BDB005960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135928 IC50 257 nM Moderate DOI: 10.7270/Q2RF5SR6 1