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US8889696, Staurosporine

E3L006050
Internal ID: BDB006050
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB006050/BDB006050.sdf
Basic Properties
Compound ID
E3L006050
Internal ID
BDB006050
Molecular formula
C27H24N4O3
Molecular weight
452.514000
Exact mass
452.184841
XLogP
4.1799
TPSA
69.4500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
34 / 8
Activity summary
IC50 unknown 23.00000000 nM
5 activity record(s) imported
InChIKey
YISMQBFJYDFMAL-AESIHLKFSA-N
SMILES
CN[C@@H]1CC2OC([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Aliases
BDBM139540 (preferred) US8889696, Staurosporine (source_name) BDBM139540 (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:BDBM139540 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM139540 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:BDBM139540 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139540 Open - 10.7270/Q2K078D7; 10.7270/Q2154MW8; 10.7270/Q2TB1C2B
PubChem CID91669270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H]1CC2OC([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006050/BDB006050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006050/BDB006050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006050/BDB006050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006050/BDB006050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006050/BDB006050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM139540 Kd 240 nM Moderate DOI: 10.7270/Q2K078D7 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM139540 IC50 >500 nM Uncertain DOI: 10.7270/Q2TB1C2B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM139540 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM139540 IC50 23 nM High DOI: 10.7270/Q2154MW8 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM139540 IC50 1940 nM Low DOI: 10.7270/Q2154MW8 1