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Xmd8-92

E3L053024
Internal ID: BDB053024
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q13263
Structure
/e3_file/ligand_db/generated/BDB053024/BDB053024.sdf
Basic Properties
Compound ID
E3L053024
Internal ID
BDB053024
Molecular formula
C26H30N6O3
Molecular weight
474.565000
Exact mass
474.237939
XLogP
3.9379
TPSA
94.0600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 50000.00000000 nM
5 activity record(s) imported
InChIKey
QAPAJIZPZGWAND-UHFFFAOYSA-N
SMILES
CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Aliases
BDBM50337134 (preferred) Xmd8-92 (source_name) BDBM50337134 (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:BDBM50337134 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50337134 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50337134 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:BDBM50337134 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q13263 TRIM28;KAP1;RNF96;TIF1B
Transcription intermediary factor 1-beta		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50337134 medium
; target=Transcription intermediary factor 1-beta
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50337134 Open - 10.7270/Q2BR8XXM PMID: 20832753
PubChem CID46843772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053024/BDB053024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053024/BDB053024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053024/BDB053024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053024/BDB053024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053024/BDB053024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50337134 IC50 >50000 nM Low DOI: 10.7270/Q2BR8XXM
PMID: 20832753 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50337134 IC50 >50000 nM Low DOI: 10.7270/Q2BR8XXM
PMID: 20832753 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50337134 IC50 >50000 nM Low DOI: 10.7270/Q2BR8XXM
PMID: 20832753 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50337134 IC50 >50000 nM Low DOI: 10.7270/Q2BR8XXM
PMID: 20832753 		1
Transcription intermediary factor 1-beta
Q13263
E3 ligase component 		BindingDB:BDBM50337134 IC50 >50000 nM Low DOI: 10.7270/Q2BR8XXM
PMID: 20832753 		1