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Defosbarasertib

E3L000893
Internal ID: BDB000893
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000893/BDB000893.sdf
Basic Properties
Compound ID
E3L000893
Internal ID
BDB000893
Molecular formula
C26H30FN7O3
Molecular weight
507.570000
Exact mass
507.239416
XLogP
3.4999
TPSA
128.2900
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 400.00000000 nM
10 activity record(s) imported
InChIKey
QYZOGCMHVIGURT-UHFFFAOYSA-N
SMILES
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Aliases
BDBM26300 (preferred) Defosbarasertib (source_name) BDBM26300 (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:BDBM26300 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM26300 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM26300 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:BDBM26300 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:BDBM26300 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26300 Open - 10.1021/jm061335f; 10.1021/jm8012129; 10.7270/Q2NC5ZHH; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 17373783; 19320489; 22037378; 18183025
PubChem CID16007391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000893/BDB000893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000893/BDB000893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000893/BDB000893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000893/BDB000893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000893/BDB000893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26300 IC50 1400 nM Low DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26300 Kd 590 nM Moderate DOI: 10.1038/nbt1358
PMID: 18183025 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26300 Kd 400 nM Moderate DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26300 Kd 590 nM Moderate DOI: 10.7270/Q2NC5ZHH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26300 Ki 1400 nM Low DOI: 10.1021/jm061335f
PMID: 17373783 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM26300 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM26300 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM26300 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM26300 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM26300 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1