< Back to small molecule database

BDBM43372

E3L002165
Internal ID: BDB002165
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002165/BDB002165.sdf
Basic Properties
Compound ID
E3L002165
Internal ID
BDB002165
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
2.7333
TPSA
63.2700
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 7390.00000000 nM
1 activity record(s) imported
InChIKey
MLRGEVJLYZMGCW-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1
Aliases
BDBM43372 (preferred) 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine (source_name) BDBM43372 (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:BDBM43372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43372 Open - 10.7270/Q21J984Z
PubChem CID3832575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002165/BDB002165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002165/BDB002165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002165/BDB002165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002165/BDB002165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002165/BDB002165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43372 EC50 7390 nM Low DOI: 10.7270/Q21J984Z 1