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(S)-3-Hydroxy Midostaurin

E3L052675
Internal ID: BDB052675
Activity data available Local docking-ready structure
Dock with O14965 Dock with O43172 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB052675/BDB052675.sdf
Basic Properties
Compound ID
E3L052675
Internal ID
BDB052675
Molecular formula
C35H30N4O5
Molecular weight
586.648000
Exact mass
586.221620
XLogP
5.3977
TPSA
97.9600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
44 / 9
Activity summary
Kd > 10000.00000000 nM
6 activity record(s) imported
InChIKey
ZZSBPGIGIUFJRA-AKIDMACVSA-N
SMILES
CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
Aliases
BDBM50326054 (preferred) (S)-3-Hydroxy Midostaurin (source_name) BDBM50326054 (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:BDBM50326054 medium
; target=Aurora kinase A
O43172 PRPF4;PRP4
U4/U6 small nuclear ribonucleoprotein Prp4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50326054 medium
; target=U4/U6 small nuclear ribonucleoprotein Prp4
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50326054 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50326054 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:BDBM50326054 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:BDBM50326054 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326054 Open - 10.1182/blood-2009-05-222034 PMID: 19654408
PubChem CID52945601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052675/BDB052675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052675/BDB052675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052675/BDB052675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052675/BDB052675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052675/BDB052675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1
U4/U6 small nuclear ribonucleoprotein Prp4
O43172
E3 ligase component 		BindingDB:BDBM50326054 Kd >10000 nM Low DOI: 10.1182/blood-2009-05-222034
PMID: 19654408 		1