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BDBM50355504

E3L053828
Internal ID: BDB053828
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/BDB053828/BDB053828.sdf
Basic Properties
Compound ID
E3L053828
Internal ID
BDB053828
Molecular formula
C34H36F2N4O6
Molecular weight
634.680000
Exact mass
634.260291
XLogP
5.2927
TPSA
111.2500
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
Kd unknown 440.00000000 nM
5 activity record(s) imported
InChIKey
SEJGTFPOEJWEGG-UHFFFAOYSA-N
SMILES
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)NC5=CCC(F)C=C5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
Aliases
BDBM50355504 (preferred) 1-N-(4-fluorocyclohexa-1,5-dien-1-yl)-1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (source_name) BDBM50355504 (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:BDBM50355504 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50355504 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50355504 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:BDBM50355504 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:BDBM50355504 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355504 Open - 10.1038/nbt.1990 PMID: 22037378
PubChem CID57399640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)NC5=CCC(F)C=C5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053828/BDB053828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053828/BDB053828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053828/BDB053828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053828/BDB053828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053828/BDB053828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355504 Kd 440 nM Moderate DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50355504 Kd 2000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50355504 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50355504 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50355504 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1