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BDBM43377

E3L002170
Internal ID: BDB002170
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002170/BDB002170.sdf
Basic Properties
Compound ID
E3L002170
Internal ID
BDB002170
Molecular formula
C23H27N5O3
Molecular weight
421.501000
Exact mass
421.211390
XLogP
2.2203
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
DZWLZPWRNXQUGF-UHFFFAOYSA-N
SMILES
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM43377 (preferred) 2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-[4-(4-morpholinyl)phenyl]acetamide (source_name) BDBM43377 (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:BDBM43377 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43377 Open - 10.7270/Q21J984Z
PubChem CID135441010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002170/BDB002170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002170/BDB002170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002170/BDB002170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002170/BDB002170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002170/BDB002170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43377 EC50 30 nM High DOI: 10.7270/Q21J984Z 1