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BDBM41443

E3L002099
Internal ID: BDB002099
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB002099/BDB002099.sdf
Basic Properties
Compound ID
E3L002099
Internal ID
BDB002099
Molecular formula
C25H29N3O5
Molecular weight
451.523000
Exact mass
451.210721
XLogP
3.8863
TPSA
82.1500
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4990.00000000 nM
2 activity record(s) imported
InChIKey
VZELEVCSLRBHEE-UHFFFAOYSA-N
SMILES
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
Aliases
BDBM41443 (preferred) N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-quinolin-8-yloxyacetamide (source_name) BDBM41443 (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:BDBM41443 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM41443 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41443 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID2997882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002099/BDB002099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002099/BDB002099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002099/BDB002099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002099/BDB002099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002099/BDB002099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM41443 IC50 5070 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM41443 IC50 4990 nM Low DOI: 10.7270/Q2PG1Q6D 1