< Back to small molecule database

BDBM79635

E3L003539
Internal ID: BDB003539
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003539/BDB003539.sdf
Basic Properties
Compound ID
E3L003539
Internal ID
BDB003539
Molecular formula
C19H20N4O4
Molecular weight
368.393000
Exact mass
368.148455
XLogP
3.1495
TPSA
108.5900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 14300.00000000 nM
2 activity record(s) imported
InChIKey
YGNWIQTXRCJLGP-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
Aliases
BDBM79635 (preferred) Ethyl 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]benzoate (source_name) BDBM79635 (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:BDBM79635 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79635 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79635 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID15989993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003539/BDB003539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003539/BDB003539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003539/BDB003539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003539/BDB003539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003539/BDB003539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79635 IC50 14300 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79635 IC50 >79000 nM Low DOI: 10.7270/Q2PG1Q6D 1