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BDBM50505541

E3L058226
Internal ID: BDB058226
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058226/BDB058226.sdf
Basic Properties
Compound ID
E3L058226
Internal ID
BDB058226
Molecular formula
C49H54BF2N7O7
Molecular weight
901.821000
Exact mass
901.414584
XLogP
6.3894
TPSA
134.1800
HBA / HBD
8 / 3
Rotatable bonds
17
Heavy atoms / rings
66 / 11
Activity summary
Kd unknown 45.00000000 nM
3 activity record(s) imported
InChIKey
NXSJMRCTGYTSTK-SQHKIPTKSA-N
SMILES
CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Aliases
BDBM50505541 (preferred) BDBM50505541 (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:BDBM50505541 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50505541 medium
; target=Interleukin-1 receptor-associated kinase 1
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50505541 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505541 Open - 10.1016/j.bmcl.2019.126641 PMID: 31526603
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058226/BDB058226.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058226/BDB058226.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058226/BDB058226.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058226/BDB058226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058226/BDB058226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50505541 Kd 45 nM High DOI: 10.1016/j.bmcl.2019.126641
PMID: 31526603 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50505541 Kd 894 nM Moderate DOI: 10.1016/j.bmcl.2019.126641
PMID: 31526603 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50505541 Kd 299 nM Moderate DOI: 10.1016/j.bmcl.2019.126641
PMID: 31526603 		1