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BDBM48124

E3L002911
Internal ID: BDB002911
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB002911/BDB002911.sdf
Basic Properties
Compound ID
E3L002911
Internal ID
BDB002911
Molecular formula
C20H29N7O
Molecular weight
383.500000
Exact mass
383.243359
XLogP
1.5570
TPSA
77.9100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3920.00000000 nM
2 activity record(s) imported
InChIKey
KUXGPKHPAUIQQQ-UHFFFAOYSA-N
SMILES
Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
Aliases
BDBM48124 (preferred) 4,8-dimethyl-N-[3-(3-morpholin-4-ylpropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine (source_name) BDBM48124 (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:BDBM48124 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48124 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48124 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID666009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002911/BDB002911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002911/BDB002911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002911/BDB002911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002911/BDB002911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002911/BDB002911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM48124 IC50 5590 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM48124 IC50 3920 nM Low DOI: 10.7270/Q2PG1Q6D 1