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BDBM25045

E3L000757
Internal ID: BDB000757
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630 Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB000757/BDB000757.sdf
Basic Properties
Compound ID
E3L000757
Internal ID
BDB000757
Molecular formula
C19H16N4O3
Molecular weight
348.362000
Exact mass
348.122240
XLogP
2.9802
TPSA
84.5100
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 20.00000000 nM
8 activity record(s) imported
InChIKey
TUVCWJQQGGETHL-UHFFFAOYSA-N
SMILES
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
Aliases
BDBM25045 (preferred) 3-(4-(4-Morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol (source_name) BDBM25045 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25045 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25045 Open - 10.1038/nbt.1990; 10.1038/nbt1358; 10.1021/acs.jmedchem.7b01019 PMID: 22037378; 18183025; 29211480
PubChem CID9884685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000757/BDB000757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000757/BDB000757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000757/BDB000757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000757/BDB000757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000757/BDB000757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM25045 Kd 4100 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM25045 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM25045 IC50 20 nM High DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1